24001488
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4.3104
5.9088
5.9088
4.5
4.9339
3.5
4.9339
4.3104
6.6906
6.6906
3
3.3216
4.6757
7.5846
7.5846
8.4906
8.4906
2.6981
4.0522
3.0634
2
4.1701
2.9174
3.6077
6.0468
3.31
3.095
5.2888
7.5774
7.5774
9.0264
9.0264
2.085
4.2788
2.6768
1.69
1.69
2.5166
1.9573
-0.2897
0.8338
-0.0672
0.8338
1.7348
-0.849
1.3338
0.3338
1.6998
-0.7
-1.7799
1.8684
-0.2009
1.3546
0.313
-1.4818
-2.5617
-2.4127
1.6998
1.3587
0.6217
0.2232
2.5617
2.2367
-0.1228
-1.8723
2.4884
-0.8208
1.6667
0.0009
-1.3894
-3.1389
-2.8974
2.2367
1.1629
3
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
423
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B2000000000000000000000000000000000000000306000000400000000014000001E00100000000D0881980030C082C00000A803257254008200002102000888013074980860B2C09191942008609400C8C8071888C08E00000000000000200000000000000040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-allyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
4-phenyl-3-prop-2-enyl-1,3-dihydro-1,5-benzodiazepin-2-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-allyl-4-phenyl-1,3-dihydro-1,5-benzodiazepin-2-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C18H16N2O/c1-2-8-14-17(13-9-4-3-5-10-13)19-15-11-6-7-12-16(15)20-18(14)21/h2-7,9-12,14H,1,8H2,(H,20,21)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
GWZMKGAIKNHGRK-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
276.126263
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C18H16N2O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
276.33244
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C=CCC1C(=NC2=CC=CC=C2NC1=O)C3=CC=CC=C3
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
41.5
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
276.126263
21
1
0
1
0
0
0
0
1
5