(3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one

C22H15ClN2O — CID 135723783

IUPAC(3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N/C1=C\c1ccccc1
InChIInChI=1S/C22H15ClN2O/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b20-13-
InChIKeyAEQAYPPMLMNRJC-MOSHPQCFSA-N
MW358.83 g/mol
LogP5.17
Rot. Bonds2

About (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one

(3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one (PubChem CID 135723783) has the molecular formula C22H15ClN2O and a molecular weight of 358.83 g/mol. Its IUPAC name is (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one
PubChem CID135723783
Molecular FormulaC22H15ClN2O
Molecular Weight358.83 g/mol
Exact Mass358.09
IUPAC Name(3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one
SMILESO=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N/C1=C\c1ccccc1
InChIInChI=1S/C22H15ClN2O/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b20-13-
InChIKeyAEQAYPPMLMNRJC-MOSHPQCFSA-N
XLogP5.17
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.83
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one (CID 135723783) is (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one is O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N/C1=C\c1ccccc1.
What is the InChIKey of (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one?
The InChIKey is AEQAYPPMLMNRJC-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H15ClN2O/c23-17-11-12-19-18(14-17)21(16-9-5-2-6-10-16)24-20(22(26)25-19)13-15-7-3-1-4-8-15/h1-14H,(H,25,26)/b20-13-.
What are the key properties of (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one?
(3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one has a molecular weight of 358.83 g/mol, XLogP of 5.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-benzylidene-7-chloro-5-phenyl-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 135723783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).