N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide

C30H32ClN3O4 — CID 90727334

IUPACN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)[C@H](O)COc1ccccc1
InChIInChI=1S/C30H32ClN3O4/c1-19(2)16-24(26(35)18-38-22-12-8-5-9-13-22)29(36)33-28-30(37)34(3)25-15-14-21(31)17-23(25)27(32-28)20-10-6-4-7-11-20/h4-15,17,19,24,26,28,35H,16,18H2,1-3H3,(H,33,36)/t24?,26-,28?/m1/s1
InChIKeyLSLLSTWSKBIGMZ-ZXZCYCBTSA-N
MW534.06 g/mol
LogP4.70
Rot. Bonds9

About N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide

N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide (PubChem CID 90727334) has the molecular formula C30H32ClN3O4 and a molecular weight of 534.06 g/mol. Its IUPAC name is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide.

Molecular Properties

Compound NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide
PubChem CID90727334
Molecular FormulaC30H32ClN3O4
Molecular Weight534.06 g/mol
Exact Mass533.21
IUPAC NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide
SMILESCC(C)CC(C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)[C@H](O)COc1ccccc1
InChIInChI=1S/C30H32ClN3O4/c1-19(2)16-24(26(35)18-38-22-12-8-5-9-13-22)29(36)33-28-30(37)34(3)25-15-14-21(31)17-23(25)27(32-28)20-10-6-4-7-11-20/h4-15,17,19,24,26,28,35H,16,18H2,1-3H3,(H,33,36)/t24?,26-,28?/m1/s1
InChIKeyLSLLSTWSKBIGMZ-ZXZCYCBTSA-N
XLogP4.70
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.06
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-hydroxy-2-methyl-4-phenoxybutanamide
CID 18346715
(3S)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-cyclohexyloxy-3-hydroxy-2-propan-2-ylbutanamide
CID 91452324
N-[(2S)-1-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)amino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 10217053
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-N'-sulfanylpentanediamide
CID 21024985
(2S)-N-[(2S)-1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]amino]-1-oxopropan-2-yl]-2-hydroxy-4-methylpentanamide
CID 142643614
methyl (2S,3R)-5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]-2-prop-2-enylhexanoate
CID 59976831
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
CID 59713663
N'-[(3S)-7-chloro-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(2-methylpropyl)-2-prop-2-enylbutanediamide
CID 54151971
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea
CID 59714248
5-methyl-3-[(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamoyl]hexanoic acid
CID 142005605

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide?
The IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide (CID 90727334) is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide.
What is the SMILES notation for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide?
The canonical SMILES for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide is CC(C)CC(C(=O)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O)[C@H](O)COc1ccccc1.
What is the InChIKey of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide?
The InChIKey is LSLLSTWSKBIGMZ-ZXZCYCBTSA-N. The full InChI is InChI=1S/C30H32ClN3O4/c1-19(2)16-24(26(35)18-38-22-12-8-5-9-13-22)29(36)33-28-30(37)34(3)25-15-14-21(31)17-23(25)27(32-28)20-10-6-4-7-11-20/h4-15,17,19,24,26,28,35H,16,18H2,1-3H3,(H,33,36)/t24?,26-,28?/m1/s1.
What are the key properties of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide?
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide has a molecular weight of 534.06 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2-[(1S)-1-hydroxy-2-phenoxyethyl]-4-methylpentanamide is sourced from PubChem (CID 90727334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).