benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

C26H23N3O4 — CID 57396194

IUPACbenzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESO=CCCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H23N3O4/c30-17-9-16-29-22-15-8-7-14-21(22)23(20-12-5-2-6-13-20)27-24(25(29)31)28-26(32)33-18-19-10-3-1-4-11-19/h1-8,10-15,17,24H,9,16,18H2,(H,28,32)
InChIKeyNNTBEZJQQFBLKP-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.71
Rot. Bonds7

About benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate

benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (PubChem CID 57396194) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
PubChem CID57396194
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Namebenzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
SMILESO=CCCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H23N3O4/c30-17-9-16-29-22-15-8-7-14-21(22)23(20-12-5-2-6-13-20)27-24(25(29)31)28-26(32)33-18-19-10-3-1-4-11-19/h1-8,10-15,17,24H,9,16,18H2,(H,28,32)
InChIKeyNNTBEZJQQFBLKP-UHFFFAOYSA-N
XLogP3.71
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10323557
benzyl N-(1-methyl-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl)carbamate
CID 10250373
benzyl N-[1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-pyridin-4-yl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 22354571
2-[5-(2-fluorophenyl)-2-oxo-3-(phenylmethoxycarbonylamino)-3H-1,4-benzodiazepin-1-yl]acetic acid
CID 19081355
2-amino-N-[2-oxo-1-(2-oxoethyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-sulfanylpropanamide
CID 22437702
benzyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate;hydrate
CID 22354565
benzyl 3-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)propanoate
CID 10597782
benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10009204
benzyl N-[1-(2,2-dimethylpropanehydrazonoyl)-2-methylidene-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 88945522
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
CID 22854095
benzyl N-[2-methylidene-5-phenyl-1-(2,2,2-trifluoroethanehydrazonoyl)-3H-1,4-benzodiazepin-3-yl]carbamate
CID 88945544
ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
CID 14208220

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate (CID 57396194) is benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is O=CCCN1C(=O)C(NC(=O)OCc2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
The InChIKey is NNTBEZJQQFBLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4/c30-17-9-16-29-22-15-8-7-14-21(22)23(20-12-5-2-6-13-20)27-24(25(29)31)28-26(32)33-18-19-10-3-1-4-11-19/h1-8,10-15,17,24H,9,16,18H2,(H,28,32).
What are the key properties of benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate?
benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate has a molecular weight of 441.49 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-oxo-1-(3-oxopropyl)-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate is sourced from PubChem (CID 57396194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).