(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide

C17H19BrClNO — CID 8762451

IUPAC(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H19BrClNO/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(21)20-14-3-1-13(19)2-4-14/h1-4,11-12H,5-10H2,(H,20,21)/t11-,12+,16?,17?
InChIKeyRVFBLZUPVSVJSJ-GKUGFIGPSA-N
MW368.70 g/mol
LogP5.01
Rot. Bonds2

About (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide

(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide (PubChem CID 8762451) has the molecular formula C17H19BrClNO and a molecular weight of 368.70 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
PubChem CID8762451
Molecular FormulaC17H19BrClNO
Molecular Weight368.70 g/mol
Exact Mass367.03
IUPAC Name(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H19BrClNO/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(21)20-14-3-1-13(19)2-4-14/h1-4,11-12H,5-10H2,(H,20,21)/t11-,12+,16?,17?
InChIKeyRVFBLZUPVSVJSJ-GKUGFIGPSA-N
XLogP5.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.70
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 16550312
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 5294904
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (5R,7R)-3-bromoadamantane-1-carboxylate
CID 98290128
3-bromo-N-(2-fluoro-5-methylsulfonylphenyl)adamantane-1-carboxamide
CID 55369511
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
CID 7732999
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide (CID 8762451) is (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide is O=C(Nc1ccc(Cl)cc1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide?
The InChIKey is RVFBLZUPVSVJSJ-GKUGFIGPSA-N. The full InChI is InChI=1S/C17H19BrClNO/c18-17-8-11-5-12(9-17)7-16(6-11,10-17)15(21)20-14-3-1-13(19)2-4-14/h1-4,11-12H,5-10H2,(H,20,21)/t11-,12+,16?,17?.
What are the key properties of (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide has a molecular weight of 368.70 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 8762451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).