3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide

C20H20ClN3O3 — CID 40856134

IUPAC3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O3/c1-13-10-18(25)22-16-8-3-4-9-17(16)24(13)19(26)12-23(2)20(27)14-6-5-7-15(21)11-14/h3-9,11,13H,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyFWZSXGNFAAHGMJ-ZDUSSCGKSA-N
MW385.85 g/mol
LogP3.18
Rot. Bonds3

About 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide

3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide (PubChem CID 40856134) has the molecular formula C20H20ClN3O3 and a molecular weight of 385.85 g/mol. Its IUPAC name is 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
PubChem CID40856134
Molecular FormulaC20H20ClN3O3
Molecular Weight385.85 g/mol
Exact Mass385.12
IUPAC Name3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
SMILESC[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H20ClN3O3/c1-13-10-18(25)22-16-8-3-4-9-17(16)24(13)19(26)12-23(2)20(27)14-6-5-7-15(21)11-14/h3-9,11,13H,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1
InChIKeyFWZSXGNFAAHGMJ-ZDUSSCGKSA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,3-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]benzamide
CID 42927689
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]pyridine-4-carboxamide
CID 42281324
4-iodo-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide
CID 42281330
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
3-methoxy-N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-propan-2-yloxybenzamide
CID 42927672
N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]-4-propoxybenzamide
CID 42281317
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 42927651
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]pyrazine-2-carboxamide
CID 42927673
4-chloro-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]benzenesulfonamide
CID 55689415
5-[2-[2-hydroxyethyl(methyl)amino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 56809358
(2S,4S)-N,2-dimethyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide;hydrochloride
CID 120631889
(4S)-5-[2-[(4-bromophenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8539604

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide?
The IUPAC name of 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide (CID 40856134) is 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide is C[C@H]1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide?
The InChIKey is FWZSXGNFAAHGMJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClN3O3/c1-13-10-18(25)22-16-8-3-4-9-17(16)24(13)19(26)12-23(2)20(27)14-6-5-7-15(21)11-14/h3-9,11,13H,10,12H2,1-2H3,(H,22,25)/t13-/m0/s1.
What are the key properties of 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide?
3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide has a molecular weight of 385.85 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methyl-N-[2-[(4S)-4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl]-2-oxoethyl]benzamide is sourced from PubChem (CID 40856134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).