(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide

C18H18N4O4 — CID 51961669

IUPAC(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C18H18N4O4/c23-17-12-16(13-6-2-1-3-7-13)21(11-10-19-17)18(24)20-14-8-4-5-9-15(14)22(25)26/h1-9,16H,10-12H2,(H,19,23)(H,20,24)/t16-/m1/s1
InChIKeyATJWHVPFADMVRU-MRXNPFEDSA-N
MW354.37 g/mol
LogP2.69
Rot. Bonds3

About (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide

(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 51961669) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
PubChem CID51961669
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C18H18N4O4/c23-17-12-16(13-6-2-1-3-7-13)21(11-10-19-17)18(24)20-14-8-4-5-9-15(14)22(25)26/h1-9,16H,10-12H2,(H,19,23)(H,20,24)/t16-/m1/s1
InChIKeyATJWHVPFADMVRU-MRXNPFEDSA-N
XLogP2.69
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(7R)-5-oxo-7-phenyl-N-pyrimidin-4-yl-1,4-diazepane-1-carboxamide
CID 124622403
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647
(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one
CID 94134262
4-(3,3-dimethylbutanoyl)-N-(2-nitrophenyl)-2-phenylpiperazine-1-carboxamide
CID 155561415
(2S)-2-(2-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 94080933
4-[(5-oxo-7-phenyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 122023249
(7R)-5-oxo-7-phenyl-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carboxamide
CID 95140593
5-oxo-7-phenyl-N-[4-(propan-2-ylcarbamoyl)phenyl]-1,4-diazepane-1-carboxamide
CID 136579285
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
N-(2-nitrophenyl)-6-oxopiperidine-3-carboxamide
CID 76872950
(7S)-1-[(2R)-2-methylsulfanylpropanoyl]-7-phenyl-1,4-diazepan-5-one
CID 94195538
(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
CID 95283420

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide (CID 51961669) is (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide is O=C1C[C@H](c2ccccc2)N(C(=O)Nc2ccccc2[N+](=O)[O-])CCN1.
What is the InChIKey of (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is ATJWHVPFADMVRU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N4O4/c23-17-12-16(13-6-2-1-3-7-13)21(11-10-19-17)18(24)20-14-8-4-5-9-15(14)22(25)26/h1-9,16H,10-12H2,(H,19,23)(H,20,24)/t16-/m1/s1.
What are the key properties of (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide?
(7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(2-nitrophenyl)-5-oxo-7-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 51961669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).