N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide

C17H16ClFN2O — CID 91048156

IUPACN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide
SMILESC=C1CC(Cl)C(NC(=O)c2nccc3ccccc23)CC1F
InChIInChI=1S/C17H16ClFN2O/c1-10-8-13(18)15(9-14(10)19)21-17(22)16-12-5-3-2-4-11(12)6-7-20-16/h2-7,13-15H,1,8-9H2,(H,21,22)
InChIKeyPIJQOCQWBUOVBH-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.63
Rot. Bonds2

About N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide

N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide (PubChem CID 91048156) has the molecular formula C17H16ClFN2O and a molecular weight of 318.78 g/mol. Its IUPAC name is N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide
PubChem CID91048156
Molecular FormulaC17H16ClFN2O
Molecular Weight318.78 g/mol
Exact Mass318.09
IUPAC NameN-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide
SMILESC=C1CC(Cl)C(NC(=O)c2nccc3ccccc23)CC1F
InChIInChI=1S/C17H16ClFN2O/c1-10-8-13(18)15(9-14(10)19)21-17(22)16-12-5-3-2-4-11(12)6-7-20-16/h2-7,13-15H,1,8-9H2,(H,21,22)
InChIKeyPIJQOCQWBUOVBH-UHFFFAOYSA-N
XLogP3.63
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide?
The IUPAC name of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide (CID 91048156) is N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide.
What is the SMILES notation for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide?
The canonical SMILES for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide is C=C1CC(Cl)C(NC(=O)c2nccc3ccccc23)CC1F.
What is the InChIKey of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide?
The InChIKey is PIJQOCQWBUOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O/c1-10-8-13(18)15(9-14(10)19)21-17(22)16-12-5-3-2-4-11(12)6-7-20-16/h2-7,13-15H,1,8-9H2,(H,21,22).
What are the key properties of N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide?
N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide has a molecular weight of 318.78 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoro-4-methylidenecyclohexyl)isoquinoline-1-carboxamide is sourced from PubChem (CID 91048156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).