N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C18H16ClN3O3 — CID 51842358

IUPACN-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESO=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c19-12-7-5-11(6-8-12)10-20-16(23)9-15-18(25)21-14-4-2-1-3-13(14)17(24)22-15/h1-8,15H,9-10H2,(H,20,23)(H,21,25)(H,22,24)/t15-/m1/s1
InChIKeyPHDMOJJRERCRLW-OAHLLOKOSA-N
MW357.80 g/mol
LogP2.10
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 51842358) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID51842358
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESO=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN3O3/c19-12-7-5-11(6-8-12)10-20-16(23)9-15-18(25)21-14-4-2-1-3-13(14)17(24)22-15/h1-8,15H,9-10H2,(H,20,23)(H,21,25)(H,22,24)/t15-/m1/s1
InChIKeyPHDMOJJRERCRLW-OAHLLOKOSA-N
XLogP2.10
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51829877
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
CID 51833856
N-(5-chloro-2-pyridinyl)-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 122170063
N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 110207549
N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 118986163
N-benzyl-2-[(2R)-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl]acetamide
CID 795021
2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1-methylpyrrol-2-yl)methyl]acetamide
CID 71826563
N-[2-(4-chloroindol-1-yl)ethyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 110209972
methyl 3-[[2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetyl]amino]propanoate
CID 51837341
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3,3-diphenylpropyl)acetamide
CID 51842003
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 71825786
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 71755318

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 51842358) is N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is O=C(C[C@H]1NC(=O)c2ccccc2NC1=O)NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is PHDMOJJRERCRLW-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c19-12-7-5-11(6-8-12)10-20-16(23)9-15-18(25)21-14-4-2-1-3-13(14)17(24)22-15/h1-8,15H,9-10H2,(H,20,23)(H,21,25)(H,22,24)/t15-/m1/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 357.80 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 51842358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).