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

C20H15FN2O4 — CID 125151442

IUPAC(3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(=O)[nH]c2cc(F)ccc12
InChIInChI=1S/C20H15FN2O4/c21-13-5-6-14-15(9-18(24)22-16(14)8-13)19(25)23-10-12-4-2-1-3-11(12)7-17(23)20(26)27/h1-6,8-9,17H,7,10H2,(H,22,24)(H,26,27)/t17-/m0/s1
InChIKeyJKRWVCTYEIWPBB-KRWDZBQOSA-N
MW366.35 g/mol
LogP2.32
Rot. Bonds2

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

(3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 125151442) has the molecular formula C20H15FN2O4 and a molecular weight of 366.35 g/mol. Its IUPAC name is (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID125151442
Molecular FormulaC20H15FN2O4
Molecular Weight366.35 g/mol
Exact Mass366.10
IUPAC Name(3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(=O)[nH]c2cc(F)ccc12
InChIInChI=1S/C20H15FN2O4/c21-13-5-6-14-15(9-18(24)22-16(14)8-13)19(25)23-10-12-4-2-1-3-11(12)7-17(23)20(26)27/h1-6,8-9,17H,7,10H2,(H,22,24)(H,26,27)/t17-/m0/s1
InChIKeyJKRWVCTYEIWPBB-KRWDZBQOSA-N
XLogP2.32
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-[2-fluoro-5-(2-oxoimidazolidin-1-yl)benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125152045
(3S)-2-(7-fluoro-2-methylquinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95044684
(2R,4R)-4-hydroxy-1-(2-oxo-1H-quinoline-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 166179285
4-(azocane-1-carbonyl)-7-fluoro-1H-quinolin-2-one
CID 71874791
4-(2,3-dimethylthiomorpholine-4-carbonyl)-7-fluoro-1H-quinolin-2-one
CID 71930254
(3S)-1-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 119174191
4-[3-(dimethylamino)-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
CID 167770409
(3S)-2-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 28790907
(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132896
7-fluoro-4-[2-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 70756728
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-7-fluoro-1H-quinolin-2-one
CID 119435559
(3R)-2-(3-chloropyridine-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124608307

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 125151442) is (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)c1cc(=O)[nH]c2cc(F)ccc12.
What is the InChIKey of (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is JKRWVCTYEIWPBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H15FN2O4/c21-13-5-6-14-15(9-18(24)22-16(14)8-13)19(25)23-10-12-4-2-1-3-11(12)7-17(23)20(26)27/h1-6,8-9,17H,7,10H2,(H,22,24)(H,26,27)/t17-/m0/s1.
What are the key properties of (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 366.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(7-fluoro-2-oxo-1H-quinoline-4-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 125151442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).