2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid

C16H13F2NO3 — CID 68591612

IUPAC2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid
SMILESO=C(O)Cn1cc(C2C=CCC2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C16H13F2NO3/c17-13-5-10-11(6-14(13)18)16(22)19(8-15(20)21)7-12(10)9-3-1-2-4-9/h1,3,5-7,9H,2,4,8H2,(H,20,21)
InChIKeyGBMIKAXESMWJGV-UHFFFAOYSA-N
MW305.28 g/mol
LogP2.80
Rot. Bonds3

About 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid

2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid (PubChem CID 68591612) has the molecular formula C16H13F2NO3 and a molecular weight of 305.28 g/mol. Its IUPAC name is 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid
PubChem CID68591612
Molecular FormulaC16H13F2NO3
Molecular Weight305.28 g/mol
Exact Mass305.09
IUPAC Name2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid
SMILESO=C(O)Cn1cc(C2C=CCC2)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C16H13F2NO3/c17-13-5-10-11(6-14(13)18)16(22)19(8-15(20)21)7-12(10)9-3-1-2-4-9/h1,3,5-7,9H,2,4,8H2,(H,20,21)
InChIKeyGBMIKAXESMWJGV-UHFFFAOYSA-N
XLogP2.80
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid with MolForge

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Related Compounds

1-(carboxymethyl)-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 139222533
2-[4-(carboxymethyl)-2,3-dioxopyrazin-1-yl]acetic acid
CID 95916407
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
2-(3-cyclopropyl-2-oxo-4-phenylimidazol-1-yl)acetic acid
CID 58011929
2-[3-[1-(2-fluoro-4-propan-2-yloxyphenyl)sulfonylpiperidin-4-yl]pyrrolo[2,3-c]pyridin-1-yl]acetic acid
CID 59559330
3-acetyl-1-cyclopropyl-6,7-difluoroquinolin-4-one
CID 59099816
2-(6,8-difluoro-4-oxoquinolin-1-yl)acetic acid
CID 46397780
7-(3-aminoprop-1-ynyl)-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 139622136
2-[6-bromo-5-fluoro-3-(1-hydroxyethyl)indol-1-yl]acetic acid
CID 144912500
1-cyclopropyl-6-fluoro-7-(3-hydroxycyclobutyl)-4-oxoquinoline-3-carboxylic acid
CID 10313725
7-(3-ethyl-4-propylpyrrolidin-1-yl)-6-fluoro-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylic acid
CID 134603882
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
CID 82063004

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid?
The IUPAC name of 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid (CID 68591612) is 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid.
What is the SMILES notation for 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid?
The canonical SMILES for 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid is O=C(O)Cn1cc(C2C=CCC2)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid?
The InChIKey is GBMIKAXESMWJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO3/c17-13-5-10-11(6-14(13)18)16(22)19(8-15(20)21)7-12(10)9-3-1-2-4-9/h1,3,5-7,9H,2,4,8H2,(H,20,21).
What are the key properties of 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid?
2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid has a molecular weight of 305.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopent-2-en-1-yl-6,7-difluoro-1-oxoisoquinolin-2-yl)acetic acid is sourced from PubChem (CID 68591612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).