2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C20H17F2NO3 — CID 119195899

IUPAC2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)C1CC1c1cccc(F)c1F
InChIInChI=1S/C20H17F2NO3/c21-16-7-3-6-13(18(16)22)14-9-15(14)19(24)23-10-12-5-2-1-4-11(12)8-17(23)20(25)26/h1-7,14-15,17H,8-10H2,(H,25,26)
InChIKeyFWSDGPLWBXGFAN-UHFFFAOYSA-N
MW357.36 g/mol
LogP3.11
Rot. Bonds3

About 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195899) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195899
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)C1CC1c1cccc(F)c1F
InChIInChI=1S/C20H17F2NO3/c21-16-7-3-6-13(18(16)22)14-9-15(14)19(24)23-10-12-5-2-1-4-11(12)8-17(23)20(25)26/h1-7,14-15,17H,8-10H2,(H,25,26)
InChIKeyFWSDGPLWBXGFAN-UHFFFAOYSA-N
XLogP3.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-[2-(2-chlorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195841
(3S)-4-[(1S,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125133540
(3S)-4-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125133538
(3S)-2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125153411
2-[2-(2,6-difluorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126783700
[2-(2,3-difluorophenyl)cyclopropyl]-(4-hydroxypiperidin-1-yl)methanone
CID 111459530
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119354031
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
1-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251379
(3S)-2-(bicyclo[3.1.0]hexane-6-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895521
2-(4-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 16779266
(2R)-1-[2-(2,6-difluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 119370659

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195899) is 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)C1CC1c1cccc(F)c1F.
What is the InChIKey of 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is FWSDGPLWBXGFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c21-16-7-3-6-13(18(16)22)14-9-15(14)19(24)23-10-12-5-2-1-4-11(12)8-17(23)20(25)26/h1-7,14-15,17H,8-10H2,(H,25,26).
What are the key properties of 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 357.36 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-difluorophenyl)cyclopropanecarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).