4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid

C17H20FNO3 — CID 120674494

IUPAC4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCc3ccc(F)cc3C2)CC1
InChIInChI=1S/C17H20FNO3/c18-15-6-5-11-7-8-19(10-14(11)9-15)16(20)12-1-3-13(4-2-12)17(21)22/h5-6,9,12-13H,1-4,7-8,10H2,(H,21,22)
InChIKeyHBXIWHWJVGGUAD-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.60
Rot. Bonds2

About 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid

4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid (PubChem CID 120674494) has the molecular formula C17H20FNO3 and a molecular weight of 305.35 g/mol. Its IUPAC name is 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
PubChem CID120674494
Molecular FormulaC17H20FNO3
Molecular Weight305.35 g/mol
Exact Mass305.14
IUPAC Name4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(C(=O)N2CCc3ccc(F)cc3C2)CC1
InChIInChI=1S/C17H20FNO3/c18-15-6-5-11-7-8-19(10-14(11)9-15)16(20)12-1-3-13(4-2-12)17(21)22/h5-6,9,12-13H,1-4,7-8,10H2,(H,21,22)
InChIKeyHBXIWHWJVGGUAD-UHFFFAOYSA-N
XLogP2.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 146127042
cyclopentyl-(7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 47180816
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]cyclopropanecarboxamide
CID 16943500
(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[1-(6-pyrrol-1-ylpyrimidin-4-yl)piperidin-4-yl]methanone
CID 169003833
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 109149043
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
2-(cyclopropanecarbonyl)-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644359
2-(cyclohexanecarbonyl)-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 69041392
N-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propane-2-sulfonamide
CID 16944218
2-[4-(aminomethyl)cyclohexanecarbonyl]-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 154080168
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-(methylamino)ethanone;hydrochloride
CID 120705217
2-amino-1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylethanone;hydrochloride
CID 86784325

Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid (CID 120674494) is 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(C(=O)N2CCc3ccc(F)cc3C2)CC1.
What is the InChIKey of 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
The InChIKey is HBXIWHWJVGGUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO3/c18-15-6-5-11-7-8-19(10-14(11)9-15)16(20)12-1-3-13(4-2-12)17(21)22/h5-6,9,12-13H,1-4,7-8,10H2,(H,21,22).
What are the key properties of 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid?
4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid has a molecular weight of 305.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120674494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).