(1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

C20H21N3O3 — CID 97014955

IUPAC(1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2CCCC[C@@]21c1ccccc1
InChIInChI=1S/C20H21N3O3/c24-19(21-17-9-11-18(12-10-17)23(25)26)22-14-16-8-4-5-13-20(16,22)15-6-2-1-3-7-15/h1-3,6-7,9-12,16H,4-5,8,13-14H2,(H,21,24)/t16-,20+/m0/s1
InChIKeyGVICDQOKORSRKS-OXJNMPFZSA-N
MW351.41 g/mol
LogP4.53
Rot. Bonds3

About (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide

(1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (PubChem CID 97014955) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
PubChem CID97014955
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2CCCC[C@@]21c1ccccc1
InChIInChI=1S/C20H21N3O3/c24-19(21-17-9-11-18(12-10-17)23(25)26)22-14-16-8-4-5-13-20(16,22)15-6-2-1-3-7-15/h1-3,6-7,9-12,16H,4-5,8,13-14H2,(H,21,24)/t16-,20+/m0/s1
InChIKeyGVICDQOKORSRKS-OXJNMPFZSA-N
XLogP4.53
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-(3-acetamidopropyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 75443016
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 75397417
N-[(3,4-dimethoxyphenyl)methyl]-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 71846159
(1R,6S)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide
CID 97158351
(2,4-dihydroxyphenyl)-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone
CID 99621290
(4S)-2,2,4-trimethyl-N-(4-nitrophenyl)-4-phenyl-3H-quinoline-1-carboxamide
CID 7316047
N-(4-nitrophenyl)-2,3-dihydroindole-1-carboxamide
CID 2897905
2-methyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 3456969
4-benzoyl-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134049478
1-[(4-nitrophenyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 22503951
[(1S,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(1R,6S)-6-phenyl-7-azabicyclo[4.2.0]octan-7-yl]methanone
CID 96541488
2-(2-morpholin-4-ylethyl)-N-(4-nitrophenyl)piperidine-1-carboxamide
CID 134086224

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The IUPAC name of (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide (CID 97014955) is (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide.
What is the SMILES notation for (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The canonical SMILES for (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1C[C@@H]2CCCC[C@@]21c1ccccc1.
What is the InChIKey of (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
The InChIKey is GVICDQOKORSRKS-OXJNMPFZSA-N. The full InChI is InChI=1S/C20H21N3O3/c24-19(21-17-9-11-18(12-10-17)23(25)26)22-14-16-8-4-5-13-20(16,22)15-6-2-1-3-7-15/h1-3,6-7,9-12,16H,4-5,8,13-14H2,(H,21,24)/t16-,20+/m0/s1.
What are the key properties of (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide?
(1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-N-(4-nitrophenyl)-6-phenyl-7-azabicyclo[4.2.0]octane-7-carboxamide is sourced from PubChem (CID 97014955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).