benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate

C23H21N3O4 — CID 22354565

IUPACbenzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
SMILESO.O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C23H19N3O3.H2O/c27-22-21(26-23(28)29-15-16-9-3-1-4-10-16)25-20(17-11-5-2-6-12-17)18-13-7-8-14-19(18)24-22;/h1-14,21H,15H2,(H,24,27)(H,26,28);1H2
InChIKeySTOPVAFGCCLUOR-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.90
Rot. Bonds4

About benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate

benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate (PubChem CID 22354565) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate.

Molecular Properties

Compound Namebenzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
PubChem CID22354565
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Namebenzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
SMILESO.O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)OCc1ccccc1
InChIInChI=1S/C23H19N3O3.H2O/c27-22-21(26-23(28)29-15-16-9-3-1-4-10-16)25-20(17-11-5-2-6-12-17)18-13-7-8-14-19(18)24-22;/h1-14,21H,15H2,(H,24,27)(H,26,28);1H2
InChIKeySTOPVAFGCCLUOR-UHFFFAOYSA-N
XLogP2.90
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(3S)-5-(4-methylphenyl)-2-oxo-1,3-dihydro-1,4-benzodiazepin-3-yl]carbamate
CID 67082288
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
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
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
1-[(4-bromophenyl)methyl]-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
CID 5279351
N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)naphthalene-1-carboxamide
CID 14208215
(2S)-5-oxo-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)pyrrolidine-2-carboxamide
CID 22940585
3,4-dichloro-N-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide
CID 67868995
4,5-dimethyl-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)furan-2-carboxamide
CID 5279385

Frequently Asked Questions

What is the IUPAC name of benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate?
The IUPAC name of benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate (CID 22354565) is benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate.
What is the SMILES notation for benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate?
The canonical SMILES for benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate is O.O=C(NC1N=C(c2ccccc2)c2ccccc2NC1=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate?
The InChIKey is STOPVAFGCCLUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3.H2O/c27-22-21(26-23(28)29-15-16-9-3-1-4-10-16)25-20(17-11-5-2-6-12-17)18-13-7-8-14-19(18)24-22;/h1-14,21H,15H2,(H,24,27)(H,26,28);1H2.
What are the key properties of benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate?
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate has a molecular weight of 403.44 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate is sourced from PubChem (CID 22354565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).