An official website of the United States government

Spiro[azatricycloundecane-naphthoxazine]

PubChem CID
139054437
Structure
Spiro[azatricycloundecane-naphthoxazine]_small.png
Spiro[azatricycloundecane-naphthoxazine]_3D_Structure.png
Spiro[azatricycloundecane-naphthoxazine]__Crystal_Structure.png
Molecular Formula
Synonyms
  • Spiro[azatricycloundecane-naphthoxazine]
  • 8-methyl-spiro[syn-10,11-benzo-8-azatricyclo[5,2,2,0^1,5^] undecane-9-3'[3H]naphth[1,2b][1,4]oxazine
Molecular Weight
380.5 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2019-10-03
  • Modify:
    2024-12-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Spiro[azatricycloundecane-naphthoxazine].png

1.2 3D Conformer

1.3 Crystal Structures

COD Number
Associated Article
Pèpe, G.; Laréginie, P.; Samat, A.; Guglielmetti, R.; Zaballos, E.. 8-Methylspiro(syn-10,11-benzo-8-azatricyclo[5.2.2.0^1,5^]undec-10-ene)-9,3'-[3H]naphth[1,2-b][1,4]oxazine. Acta Crystallographica Section C 1995;51(8):1617-1619. DOI: 10.1107/S0108270195000205
Crystal Structure Depiction
Crystal Structure Depiction
Hermann-Mauguin space group symbol
P 1 21/a 1
Hall space group symbol
-P 2yab
Space group number
14
a
14.078 Å
b
9.473 Å
c
14.899 Å
α
90.00 °
β
79.51 °
γ
90.00 °
Z
4
Z'
1
Residual factor
.0442
Weighted residual factor
.0442

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,8S,10S,14R)-15-methylspiro[15-azatetracyclo[6.5.2.01,10.02,7]pentadeca-2,4,6-triene-14,3'-benzo[f][1,4]benzoxazine]
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C26H24N2O/c1-28-22-15-18-8-6-14-25(18,21-11-5-4-10-20(21)22)26(28)16-27-24-19-9-3-2-7-17(19)12-13-23(24)29-26/h2-5,7,9-13,16,18,22H,6,8,14-15H2,1H3/t18-,22-,25+,26-/m0/s1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

KVFOMPDLCLWBOY-ANWVSWTNSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

CN1[C@H]2C[C@@H]3CCC[C@]3([C@@]14C=NC5=C(O4)C=CC6=CC=CC=C65)C7=CC=CC=C27
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C26H24N2O
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
380.5 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.3
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
380.188863393 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
380.188863393 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
24.8Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
29
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
707
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.06.18)

5 Information Sources

  1. Crystallography Open Database (COD)
    LICENSE
    All data in the COD and the database itself are dedicated to the public domain and licensed under the CC0 License. Users of the data should acknowledge the original authors of the structural data.
    https://creativecommons.org/publicdomain/zero/1.0/
  2. PubChem
CONTENTS