60191168
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11.2474
8.9282
7.1962
2.866
9.7942
8.0622
6.3301
9.7942
10.8025
10.8025
8.9282
11.5082
11.5082
8.9282
8.0622
11.2474
12.4746
7.1962
11.953
13.1803
12.9195
13.6251
5.4641
4.5981
5.4641
14.5916
3.732
4.5981
15.2972
3.732
2
10.0125
11.3756
10.5635
8.5297
9.3267
11.8648
12.0695
7.8501
7.4516
10.6482
12.6363
11.6849
11.7913
13.7795
6.3301
13.4634
4.5981
6.001
14.7533
4.5981
14.8579
15.7347
15.7365
3.1951
1.69
1.4631
2.31
2.8378
2.6598
-1.3402
0.1598
1.1598
0.1598
0.1598
0.1598
0.1556
1.1639
-0.3402
-0.5529
1.8725
1.6598
1.1598
-1.5183
-0.2961
-0.3402
-2.2269
-1.0047
-1.9701
-2.6786
-0.3402
0.1598
-1.3402
-2.4218
-0.3402
-1.8402
-3.1303
-1.3402
-0.3402
-0.6617
0.3923
1.736
-0.8152
-0.8152
1.3653
2.1356
1.7424
1.0521
-1.6776
0.3024
3.2772
-2.8254
-0.8454
0.7798
-3.2772
0.7798
-1.6502
-1.8232
-2.4602
-3.5678
-3.5696
-2.6928
-1.6502
0.1967
-0.6502
-0.8772
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0
Compound
Canonicalized
5
2012.05.21
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
676
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
2
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B38000000000000000000000000005800000000003C6080000000160000014000001E00100800000D2CE1980633C683C006008802255250008208002122000888008E6C888E7622C4B1BB9470286ED61BD8E827B0D0E30EC0000002000000008000000400000000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7S,8S)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[4-[(E)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7S,8S)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[4-[(E)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7S,8S)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-[4-[(E)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7S,8S)-8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxidanylidene-7-[4-[(E)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
(6R,7S,8S)-2-keto-N-(3-methoxyphenyl)-8-methylol-7-[4-[(E)-prop-1-enyl]phenyl]-1,4-diazabicyclo[4.2.0]octane-4-carboxamide
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H27N3O4/c1-3-5-16-8-10-17(11-9-16)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-18-6-4-7-19(12-18)31-2/h3-12,20-21,23,28H,13-15H2,1-2H3,(H,25,30)/b5-3+/t20-,21+,23-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
KDXZQGZMMYXGOI-ZVACXPLFSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
2.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
421.200156
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H27N3O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
421.48888
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC=CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC(=CC=C4)OC
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
C/C=C/C1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC(=CC=C4)OC
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
82.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
421.200156
31
3
3
0
1
1
0
0
1
4