(5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C24H21ClN2O4 — CID 2159973

IUPAC(5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)c1OC
InChIInChI=1S/C24H21ClN2O4/c1-30-20-10-6-9-17(23(20)31-2)24(29)27-14-21(28)26-19-12-11-16(25)13-18(19)22(27)15-7-4-3-5-8-15/h3-13,22H,14H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyMYVFHNKNZUDMTA-QFIPXVFZSA-N
MW436.90 g/mol
LogP4.54
Rot. Bonds4

About (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 2159973) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID2159973
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC Name(5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOc1cccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)c1OC
InChIInChI=1S/C24H21ClN2O4/c1-30-20-10-6-9-17(23(20)31-2)24(29)27-14-21(28)26-19-12-11-16(25)13-18(19)22(27)15-7-4-3-5-8-15/h3-13,22H,14H2,1-2H3,(H,26,28)/t22-/m0/s1
InChIKeyMYVFHNKNZUDMTA-QFIPXVFZSA-N
XLogP4.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-fluoro-4-(2-methoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4229379
(5S)-7-fluoro-5-(4-fluorophenyl)-4-(2-methoxybenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160117
4-(2,5-dichlorobenzoyl)-7-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4247461
7-chloro-4-(4-methylbenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 4203415
(5R)-4-(2,4-dimethoxybenzoyl)-7-fluoro-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2160184
(5S)-7-chloro-4-(naphthalene-2-carbonyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2134023
(5S)-7-chloro-4-(4-ethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159947
(5R)-7-chloro-5-phenyl-4-(thiophene-2-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 6990448
(5R)-7-bromo-4-(2-chlorobenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 1357554
(5S)-7-bromo-4-(2,4-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159809
(5R)-7-chloro-4-(3-chlorobenzoyl)-5-(4-fluorophenyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159910
(5S)-7-chloro-5-(4-fluorophenyl)-4-(4-phenylbenzoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 2159977

Frequently Asked Questions

What is the IUPAC name of (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 2159973) is (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COc1cccc(C(=O)N2CC(=O)Nc3ccc(Cl)cc3[C@@H]2c2ccccc2)c1OC.
What is the InChIKey of (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is MYVFHNKNZUDMTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-30-20-10-6-9-17(23(20)31-2)24(29)27-14-21(28)26-19-12-11-16(25)13-18(19)22(27)15-7-4-3-5-8-15/h3-13,22H,14H2,1-2H3,(H,26,28)/t22-/m0/s1.
What are the key properties of (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 436.90 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-chloro-4-(2,3-dimethoxybenzoyl)-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 2159973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).