(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

C22H23FN2O4 — CID 32910381

IUPAC(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1OC
InChIInChI=1S/C22H23FN2O4/c1-28-19-8-5-13(10-20(19)29-2)18-4-3-9-25(18)22(27)16-12-21(26)24-17-11-14(23)6-7-15(16)17/h5-8,10-11,16,18H,3-4,9,12H2,1-2H3,(H,24,26)/t16-,18+/m1/s1
InChIKeyLRFBMIIGLIYQHN-AEFFLSMTSA-N
MW398.43 g/mol
LogP3.63
Rot. Bonds4

About (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one

(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (PubChem CID 32910381) has the molecular formula C22H23FN2O4 and a molecular weight of 398.43 g/mol. Its IUPAC name is (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
PubChem CID32910381
Molecular FormulaC22H23FN2O4
Molecular Weight398.43 g/mol
Exact Mass398.16
IUPAC Name(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
SMILESCOc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1OC
InChIInChI=1S/C22H23FN2O4/c1-28-19-8-5-13(10-20(19)29-2)18-4-3-9-25(18)22(27)16-12-21(26)24-17-11-14(23)6-7-15(16)17/h5-8,10-11,16,18H,3-4,9,12H2,1-2H3,(H,24,26)/t16-,18+/m1/s1
InChIKeyLRFBMIIGLIYQHN-AEFFLSMTSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 51647202
7-fluoro-4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 119649615
7-fluoro-4-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 119649614
4-[2-(1-aminoethyl)piperidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 119435412
4-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 46957927
(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one
CID 92597743
7-fluoro-4-[4-(1-hydroxyethyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 111434115
7-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 78843557
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938814
[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 78862201
2-[2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120974677
N-(4,5-dimethoxy-2-methylphenyl)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 46698498

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one (CID 32910381) is (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is COc1ccc([C@@H]2CCCN2C(=O)[C@@H]2CC(=O)Nc3cc(F)ccc32)cc1OC.
What is the InChIKey of (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is LRFBMIIGLIYQHN-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H23FN2O4/c1-28-19-8-5-13(10-20(19)29-2)18-4-3-9-25(18)22(27)16-12-21(26)24-17-11-14(23)6-7-15(16)17/h5-8,10-11,16,18H,3-4,9,12H2,1-2H3,(H,24,26)/t16-,18+/m1/s1.
What are the key properties of (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one?
(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 398.43 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 32910381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).