(5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C23H19ClN2O2 — CID 99801625

IUPAC(5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)NC(=O)CN(C(=O)c1ccccc1Cl)[C@H]2c1ccccc1
InChIInChI=1S/C23H19ClN2O2/c1-15-11-12-18-20(13-15)25-21(27)14-26(22(18)16-7-3-2-4-8-16)23(28)17-9-5-6-10-19(17)24/h2-13,22H,14H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyLTYWZZZYBJOCCU-QFIPXVFZSA-N
MW390.87 g/mol
LogP4.83
Rot. Bonds2

About (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

(5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 99801625) has the molecular formula C23H19ClN2O2 and a molecular weight of 390.87 g/mol. Its IUPAC name is (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID99801625
Molecular FormulaC23H19ClN2O2
Molecular Weight390.87 g/mol
Exact Mass390.11
IUPAC Name(5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCc1ccc2c(c1)NC(=O)CN(C(=O)c1ccccc1Cl)[C@H]2c1ccccc1
InChIInChI=1S/C23H19ClN2O2/c1-15-11-12-18-20(13-15)25-21(27)14-26(22(18)16-7-3-2-4-8-16)23(28)17-9-5-6-10-19(17)24/h2-13,22H,14H2,1H3,(H,25,27)/t22-/m0/s1
InChIKeyLTYWZZZYBJOCCU-QFIPXVFZSA-N
XLogP4.83
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 99801625) is (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is Cc1ccc2c(c1)NC(=O)CN(C(=O)c1ccccc1Cl)[C@H]2c1ccccc1.
What is the InChIKey of (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is LTYWZZZYBJOCCU-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H19ClN2O2/c1-15-11-12-18-20(13-15)25-21(27)14-26(22(18)16-7-3-2-4-8-16)23(28)17-9-5-6-10-19(17)24/h2-13,22H,14H2,1H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
(5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 390.87 g/mol, XLogP of 4.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-(2-chlorobenzoyl)-8-methyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 99801625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).