53355595
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6.3104
7.9088
7.9088
5
2.5
6.9339
6.5
8.6906
8.6906
6.3104
6.9339
5.5
9.5846
9.5846
5.3216
6.6757
10.4907
10.4907
4.6981
6.0522
4
5.0634
3.5
3.5
2.5
2
8.0468
5.19
9.5774
9.5774
5.095
7.2888
11.0264
11.0264
5.31
4.085
6.2788
4.6768
3.81
3.81
2.19
1.38
2.5145
1.9552
-0.2918
1.6978
0.8317
-0.0692
0.8317
1.3317
0.3317
-0.8511
1.7327
0.8317
1.8664
-0.2029
-0.702
-1.782
1.3525
0.3109
-1.4839
-2.5638
1.6978
-2.4147
2.5638
0.8317
2.5638
1.6978
2.5597
0.2948
2.4864
-0.8229
-0.1249
-1.8744
1.6646
-0.0012
2.2347
-1.3915
-3.1409
-2.8995
3.1007
0.2948
3.1007
1.6978
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
564
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
4
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
00000371E07BA0000000000000000000000000000000000000003C608000040000000001D000001E00100000000C08C19A043CC092C81000A8033577540082802031122008D8A13874D80860F2C09191942008609400C8C8C71888808E00000000000000200000000000000040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3Z)-4-phenyl-3-[(3-pyridylamino)methylene]-1H-1,5-benzodiazepin-2-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3Z)-4-phenyl-3-[(3-pyridinylamino)methylidene]-1H-1,5-benzodiazepin-2-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3Z)-4-phenyl-3-[(pyridin-3-ylamino)methylidene]-1H-1,5-benzodiazepin-2-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3Z)-4-phenyl-3-[(pyridin-3-ylamino)methylidene]-1H-1,5-benzodiazepin-2-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
(3Z)-4-phenyl-3-[(3-pyridylamino)methylene]-1H-1,5-benzodiazepin-2-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C21H16N4O/c26-21-17(14-23-16-9-6-12-22-13-16)20(15-7-2-1-3-8-15)24-18-10-4-5-11-19(18)25-21/h1-14,23H,(H,25,26)/b17-14-
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
HNVHRDNNAQMXPT-VKAVYKQESA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
3.2
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
340.132411
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C21H16N4O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
340.37794
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C2=NC3=CC=CC=C3NC(=O)C2=CNC4=CN=CC=C4
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1=CC=C(C=C1)C\2=NC3=CC=CC=C3NC(=O)/C2=C\NC4=CN=CC=C4
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
66.4
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
340.132411
26
0
0
0
1
1
0
0
1
7