benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

C24H21N3O3 — CID 67082288

IUPACbenzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESCc1ccc(C2=N[C@H](NC(=O)OCc3ccccc3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H21N3O3/c1-16-11-13-18(14-12-16)21-19-9-5-6-10-20(19)25-23(28)22(26-21)27-24(29)30-15-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,25,28)(H,27,29)/t22-/m1/s1
InChIKeyKFYFKXVSOIZYRN-JOCHJYFZSA-N
MW399.45 g/mol
LogP4.04
Rot. Bonds4

About benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 67082288) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
PubChem CID67082288
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Namebenzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
SMILESCc1ccc(C2=N[C@H](NC(=O)OCc3ccccc3)C(=O)Nc3ccccc32)cc1
InChIInChI=1S/C24H21N3O3/c1-16-11-13-18(14-12-16)21-19-9-5-6-10-20(19)25-23(28)22(26-21)27-24(29)30-15-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,25,28)(H,27,29)/t22-/m1/s1
InChIKeyKFYFKXVSOIZYRN-JOCHJYFZSA-N
XLogP4.04
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzyl N-[(3S)-7-chloro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082261
benzyl N-(2-oxo-5-phenyl-1,3-dihydrothieno[2,3-e][1,4]diazepin-3-yl)carbamate
CID 146681902
4,5-dimethyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)furan-2-carboxamide
CID 5279385
benzyl N-(5-ethyl-9-methyl-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 135503838
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-1,2-oxazole-5-carboxamide
CID 10043226
benzyl N-(2,5-dioxo-3,4-dihydro-1H-1-benzazepin-3-yl)carbamate
CID 118564381
N-[5-(4-fluorophenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]-2-methoxybenzamide
CID 11524210
2-amino-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)-2-phenylacetamide
CID 66755771
2-hydroxy-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 5279184
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 5279351

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate (CID 67082288) is benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is Cc1ccc(C2=N[C@H](NC(=O)OCc3ccccc3)C(=O)Nc3ccccc32)cc1.
What is the InChIKey of benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is KFYFKXVSOIZYRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-16-11-13-18(14-12-16)21-19-9-5-6-10-20(19)25-23(28)22(26-21)27-24(29)30-15-17-7-3-2-4-8-17/h2-14,22H,15H2,1H3,(H,25,28)(H,27,29)/t22-/m1/s1.
What are the key properties of benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 399.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 67082288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).