(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide

C23H24ClN3O — CID 7927093

IUPAC(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(/N=N/c2ccccc2)cc1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C23H24ClN3O/c24-23-13-16-10-17(14-23)12-22(11-16,15-23)21(28)25-18-6-8-20(9-7-18)27-26-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H,25,28)/b27-26+/t16-,17+,22?,23?
InChIKeyDMNSXCRPIPESIV-ITFCIJSBSA-N
MW393.92 g/mol
LogP6.62
Rot. Bonds4

About (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide

(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide (PubChem CID 7927093) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide
PubChem CID7927093
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide
SMILESO=C(Nc1ccc(/N=N/c2ccccc2)cc1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C23H24ClN3O/c24-23-13-16-10-17(14-23)12-22(11-16,15-23)21(28)25-18-6-8-20(9-7-18)27-26-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H,25,28)/b27-26+/t16-,17+,22?,23?
InChIKeyDMNSXCRPIPESIV-ITFCIJSBSA-N
XLogP6.62
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
(5R,7R)-3-chloro-N-(4-methylsulfonylphenyl)adamantane-1-carboxamide
CID 98349263
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5S,7R)-3-chloro-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957211
(5R,7R)-N'-benzoyl-3-chloroadamantane-1-carbohydrazide
CID 98390702
(5S,7R)-3-chloro-N-(3-methoxyphenyl)adamantane-1-carboxamide
CID 7946875
(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
CID 98594949
(5S,7R)-3-chloro-N-(2,3-dimethylphenyl)adamantane-1-carboxamide
CID 7733056
3-chloro-N-(6-morpholin-4-yl-3-pyridinyl)adamantane-1-carboxamide
CID 17438019
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348
(5S,7R)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-chloroadamantane-1-carboxamide
CID 7729200

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide (CID 7927093) is (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide is O=C(Nc1ccc(/N=N/c2ccccc2)cc1)C12C[C@@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide?
The InChIKey is DMNSXCRPIPESIV-ITFCIJSBSA-N. The full InChI is InChI=1S/C23H24ClN3O/c24-23-13-16-10-17(14-23)12-22(11-16,15-23)21(28)25-18-6-8-20(9-7-18)27-26-19-4-2-1-3-5-19/h1-9,16-17H,10-15H2,(H,25,28)/b27-26+/t16-,17+,22?,23?.
What are the key properties of (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-(4-phenyldiazenylphenyl)adamantane-1-carboxamide is sourced from PubChem (CID 7927093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).