2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid

C16H18FNO3 — CID 120552476

IUPAC2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1Cc2cc(F)ccc2C(C)N1C(=O)C1CC1C(=O)O
InChIInChI=1S/C16H18FNO3/c1-8-5-10-6-11(17)3-4-12(10)9(2)18(8)15(19)13-7-14(13)16(20)21/h3-4,6,8-9,13-14H,5,7H2,1-2H3,(H,20,21)
InChIKeyPBYYPUPUYHDQRH-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.38
Rot. Bonds2

About 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid

2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid (PubChem CID 120552476) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
PubChem CID120552476
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid
SMILESCC1Cc2cc(F)ccc2C(C)N1C(=O)C1CC1C(=O)O
InChIInChI=1S/C16H18FNO3/c1-8-5-10-6-11(17)3-4-12(10)9(2)18(8)15(19)13-7-14(13)16(20)21/h3-4,6,8-9,13-14H,5,7H2,1-2H3,(H,20,21)
InChIKeyPBYYPUPUYHDQRH-UHFFFAOYSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3-dimethylpyrazol-4-yl)-[(1S,3S)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 97254248
N-benzyl-N-[3-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 75397973
3-(6-methoxy-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclohexane-1-carboxylic acid
CID 120552817
2-(5-fluoro-2,3-dihydro-1H-inden-1-yl)cyclopropane-1-carboxylic acid
CID 91368656
[(1R,3R)-6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(1-methylpyrazol-4-yl)-1,3-thiazol-5-yl]methanone
CID 97254245
trans-(1S,2S)-2-(6-fluoro-3,4-dihydro-2H-quinoline-1-carbonyl)cyclopropane-1-carboxylic acid
CID 125119924
(1R,1aR,6aR)-4-fluoro-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 125448964
6-fluoro-1-methyl-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 115057049
cis-(1R,2S)-2-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 94361039
2-(2,6-dimethylpiperidine-1-carbonyl)cyclopropane-1-carboxylic acid
CID 60791393
(3S,4S)-1-(5-fluoro-2,3-dihydro-1H-inden-1-yl)-4-methylpyrrolidine-3-carboxylic acid
CID 114086353
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid (CID 120552476) is 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid is CC1Cc2cc(F)ccc2C(C)N1C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
The InChIKey is PBYYPUPUYHDQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-8-5-10-6-11(17)3-4-12(10)9(2)18(8)15(19)13-7-14(13)16(20)21/h3-4,6,8-9,13-14H,5,7H2,1-2H3,(H,20,21).
What are the key properties of 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid?
2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid has a molecular weight of 291.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-1,3-dimethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 120552476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).