4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid

C17H20BrFN2O3 — CID 122023780

IUPAC4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCc3c(Br)ccc(F)c3C2)CC1
InChIInChI=1S/C17H20BrFN2O3/c18-14-5-6-15(19)13-9-21(8-7-12(13)14)17(24)20-11-3-1-10(2-4-11)16(22)23/h5-6,10-11H,1-4,7-9H2,(H,20,24)(H,22,23)
InChIKeyWEXULEWVBJMJGO-UHFFFAOYSA-N
MW399.26 g/mol
LogP3.30
Rot. Bonds2

About 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid

4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122023780) has the molecular formula C17H20BrFN2O3 and a molecular weight of 399.26 g/mol. Its IUPAC name is 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
PubChem CID122023780
Molecular FormulaC17H20BrFN2O3
Molecular Weight399.26 g/mol
Exact Mass398.06
IUPAC Name4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NC(=O)N2CCc3c(Br)ccc(F)c3C2)CC1
InChIInChI=1S/C17H20BrFN2O3/c18-14-5-6-15(19)13-9-21(8-7-12(13)14)17(24)20-11-3-1-10(2-4-11)16(22)23/h5-6,10-11H,1-4,7-9H2,(H,20,24)(H,22,23)
InChIKeyWEXULEWVBJMJGO-UHFFFAOYSA-N
XLogP3.30
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

8-bromo-5-fluoro-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 128663492
4-[[4-(4-chlorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122025175
4-[(5-methoxycarbonyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024527
4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazine-7-carbonylamino)cyclohexane-1-carboxylic acid
CID 63026887
4-[(7-bromo-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024036
4-[[4-(2,4-difluorobenzoyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024888
4-[(7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122023616
4-[(5-bromo-7-fluoro-2,3-dihydroindole-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024200
4-(5,7-dihydrobenzo[d][2]benzazepine-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 122024905
4-[(2-bromo-5-chlorobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 103887689
4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023384
4-[[3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 134373981

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid (CID 122023780) is 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NC(=O)N2CCc3c(Br)ccc(F)c3C2)CC1.
What is the InChIKey of 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is WEXULEWVBJMJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrFN2O3/c18-14-5-6-15(19)13-9-21(8-7-12(13)14)17(24)20-11-3-1-10(2-4-11)16(22)23/h5-6,10-11H,1-4,7-9H2,(H,20,24)(H,22,23).
What are the key properties of 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid?
4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 399.26 g/mol, XLogP of 3.30, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122023780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).