(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide

C17H26BrNO — CID 7732702

IUPAC(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
SMILESO=C(NC1CCCCC1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H26BrNO/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15(20)19-14-4-2-1-3-5-14/h12-14H,1-11H2,(H,19,20)/t12-,13+,16?,17?
InChIKeyZXWVFNYUPDRABV-ZPVISIIKSA-N
MW340.31 g/mol
LogP4.17
Rot. Bonds2

About (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide

(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide (PubChem CID 7732702) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
PubChem CID7732702
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC Name(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide
SMILESO=C(NC1CCCCC1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H26BrNO/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15(20)19-14-4-2-1-3-5-14/h12-14H,1-11H2,(H,19,20)/t12-,13+,16?,17?
InChIKeyZXWVFNYUPDRABV-ZPVISIIKSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cyclooctylacetamide
CID 21268392
2-[(5R,7R)-3-bromo-1-adamantyl]-N-cyclopentylacetamide
CID 18313532
(5S,7R)-N-(1-adamantyl)-3-bromoadamantane-1-carboxamide
CID 7732542
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
CID 5120362
4-(adamantane-1-carbonylamino)-N-cyclohexylpiperidine-1-carboxamide
CID 3218392
[2-(cycloheptylamino)-2-oxoethyl] 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
CID 7846853
(5R,7R)-N-(1-adamantylmethyl)-3-bromoadamantane-1-carboxamide
CID 98385845
N-cyclopentyl-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 4744892
(5S,7R)-N-cyclopentyl-3-(tetrazol-2-yl)adamantane-1-carboxamide
CID 843354
(5S,7S)-3-chloro-N-[2-(cycloheptylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 23350542
N-cyclohexyl-4-(methylamino)adamantane-1-carboxamide
CID 144523078
(5S,7R)-3-chloro-N-[2-(cyclopentylamino)-2-oxoethyl]adamantane-1-carboxamide
CID 9214078

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide (CID 7732702) is (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide is O=C(NC1CCCCC1)C12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide?
The InChIKey is ZXWVFNYUPDRABV-ZPVISIIKSA-N. The full InChI is InChI=1S/C17H26BrNO/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15(20)19-14-4-2-1-3-5-14/h12-14H,1-11H2,(H,19,20)/t12-,13+,16?,17?.
What are the key properties of (5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide?
(5S,7R)-3-bromo-N-cyclohexyladamantane-1-carboxamide has a molecular weight of 340.31 g/mol, XLogP of 4.17, 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-cyclohexyladamantane-1-carboxamide is sourced from PubChem (CID 7732702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).