(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide

C21H24BrN3O — CID 7330846

IUPAC(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
SMILESCc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)cc2nc1C
InChIInChI=1S/C21H24BrN3O/c1-12-13(2)24-18-6-16(3-4-17(18)23-12)25-19(26)20-7-14-5-15(8-20)10-21(22,9-14)11-20/h3-4,6,14-15H,5,7-11H2,1-2H3,(H,25,26)/t14-,15+,20?,21?
InChIKeyQGZXENKHPQTHGI-XFKLWTPLSA-N
MW414.35 g/mol
LogP4.92
Rot. Bonds2

About (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide

(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide (PubChem CID 7330846) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
PubChem CID7330846
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
SMILESCc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)cc2nc1C
InChIInChI=1S/C21H24BrN3O/c1-12-13(2)24-18-6-16(3-4-17(18)23-12)25-19(26)20-7-14-5-15(8-20)10-21(22,9-14)11-20/h3-4,6,14-15H,5,7-11H2,1-2H3,(H,25,26)/t14-,15+,20?,21?
InChIKeyQGZXENKHPQTHGI-XFKLWTPLSA-N
XLogP4.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 16550312
(5S,7R)-3-bromo-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957207
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
3-bromo-N-(2-chloro-4-methylphenyl)adamantane-1-carboxamide
CID 55342373
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
3-bromo-N-(4-methyl-5-pyridin-2-yl-1,3-thiazol-2-yl)adamantane-1-carboxamide
CID 42936860
N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide
CID 55679115
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide
CID 55461350

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide (CID 7330846) is (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide is Cc1nc2ccc(NC(=O)C34C[C@@H]5C[C@@H](CC(Br)(C5)C3)C4)cc2nc1C.
What is the InChIKey of (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide?
The InChIKey is QGZXENKHPQTHGI-XFKLWTPLSA-N. The full InChI is InChI=1S/C21H24BrN3O/c1-12-13(2)24-18-6-16(3-4-17(18)23-12)25-19(26)20-7-14-5-15(8-20)10-21(22,9-14)11-20/h3-4,6,14-15H,5,7-11H2,1-2H3,(H,25,26)/t14-,15+,20?,21?.
What are the key properties of (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide?
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide has a molecular weight of 414.35 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide is sourced from PubChem (CID 7330846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).