(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide

C18H22BrNO2 — CID 7732999

IUPAC(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccccc1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C18H22BrNO2/c1-22-15-5-3-2-4-14(15)20-16(21)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h2-5,12-13H,6-11H2,1H3,(H,20,21)/t12-,13+,17?,18?
InChIKeyYWFFZKAWQGHUGQ-NLKGSNSHSA-N
MW364.28 g/mol
LogP4.37
Rot. Bonds3

About (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide

(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide (PubChem CID 7732999) has the molecular formula C18H22BrNO2 and a molecular weight of 364.28 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
PubChem CID7732999
Molecular FormulaC18H22BrNO2
Molecular Weight364.28 g/mol
Exact Mass363.08
IUPAC Name(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide
SMILESCOc1ccccc1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C18H22BrNO2/c1-22-15-5-3-2-4-14(15)20-16(21)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h2-5,12-13H,6-11H2,1H3,(H,20,21)/t12-,13+,17?,18?
InChIKeyYWFFZKAWQGHUGQ-NLKGSNSHSA-N
XLogP4.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(5S,7S)-3-bromo-1-adamantyl]-N-(2-methoxyphenyl)acetamide
CID 98144134
(5S,7R)-N-(2-methoxyphenyl)-3-(1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 19577774
3-bromo-N-[5-(2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]adamantane-1-carboxamide
CID 56508882
methyl 3-[[(5S,7S)-3-bromoadamantane-1-carbonyl]amino]-1H-indole-2-carboxylate
CID 98142499
3-bromo-N-[2-[(4-ethylphenyl)carbamoyl]phenyl]adamantane-1-carboxamide
CID 5294904
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
N-(4-anilino-2-methoxyphenyl)adamantane-1-carboxamide
CID 110179453
(5S,7R)-N-benzyl-3-bromoadamantane-1-carboxamide
CID 2384610
N-(2,5-dimethoxyphenyl)adamantane-1-carboxamide
CID 532254
(2R)-2-(1-adamantylamino)-N-(2-methoxyphenyl)propanamide
CID 9358506

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide (CID 7732999) is (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide is COc1ccccc1NC(=O)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide?
The InChIKey is YWFFZKAWQGHUGQ-NLKGSNSHSA-N. The full InChI is InChI=1S/C18H22BrNO2/c1-22-15-5-3-2-4-14(15)20-16(21)17-7-12-6-13(8-17)10-18(19,9-12)11-17/h2-5,12-13H,6-11H2,1H3,(H,20,21)/t12-,13+,17?,18?.
What are the key properties of (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide has a molecular weight of 364.28 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-(2-methoxyphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 7732999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).