4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide

C23H25FN2O2 — CID 109149043

IUPAC4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H25FN2O2/c24-20-9-11-21(12-10-20)25-22(27)17-5-7-18(8-6-17)23(28)26-14-13-16-3-1-2-4-19(16)15-26/h1-4,9-12,17-18H,5-8,13-15H2,(H,25,27)
InChIKeyUFQPKSGCFYQEAN-UHFFFAOYSA-N
MW380.46 g/mol
LogP4.16
Rot. Bonds3

About 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide

4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 109149043) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID109149043
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(F)cc1)C1CCC(C(=O)N2CCc3ccccc3C2)CC1
InChIInChI=1S/C23H25FN2O2/c24-20-9-11-21(12-10-20)25-22(27)17-5-7-18(8-6-17)23(28)26-14-13-16-3-1-2-4-19(16)15-26/h1-4,9-12,17-18H,5-8,13-15H2,(H,25,27)
InChIKeyUFQPKSGCFYQEAN-UHFFFAOYSA-N
XLogP4.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
4-N-(4-fluorophenyl)-1-N-phenylcyclohexane-1,4-dicarboxamide
CID 109150302
N-(4-fluorophenyl)cyclopropanecarboxamide
CID 532027
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-phenylpiperidine-1-carboxamide
CID 2594222
1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethanone
CID 17127006
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 109149020
cyclohexyl-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]methanone
CID 38382766
2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(3-fluorophenyl)cyclopropane-1-carboxamide
CID 109137554
4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120674494
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(oxolan-2-ylmethyl)cyclohexane-1-carboxamide
CID 109146916
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]cyclohexanecarboxamide
CID 113013105

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide (CID 109149043) is 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(F)cc1)C1CCC(C(=O)N2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is UFQPKSGCFYQEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O2/c24-20-9-11-21(12-10-20)25-22(27)17-5-7-18(8-6-17)23(28)26-14-13-16-3-1-2-4-19(16)15-26/h1-4,9-12,17-18H,5-8,13-15H2,(H,25,27).
What are the key properties of 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide?
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 380.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 109149043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).