(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

C19H23FN2O2 — CID 51647202

IUPAC(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
SMILESO=C1C[C@H](C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccc(F)cc2N1
InChIInChI=1S/C19H23FN2O2/c20-13-7-8-14-15(11-18(23)21-16(14)10-13)19(24)22-9-3-5-12-4-1-2-6-17(12)22/h7-8,10,12,15,17H,1-6,9,11H2,(H,21,23)/t12-,15-,17-/m0/s1
InChIKeyBKTJAXDCVVCAFG-NUTKFTJISA-N
MW330.40 g/mol
LogP3.43
Rot. Bonds1

About (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

(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 (PubChem CID 51647202) has the molecular formula C19H23FN2O2 and a molecular weight of 330.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID51647202
Molecular FormulaC19H23FN2O2
Molecular Weight330.40 g/mol
Exact Mass330.17
IUPAC Name(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
SMILESO=C1C[C@H](C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccc(F)cc2N1
InChIInChI=1S/C19H23FN2O2/c20-13-7-8-14-15(11-18(23)21-16(14)10-13)19(24)22-9-3-5-12-4-1-2-6-17(12)22/h7-8,10,12,15,17H,1-6,9,11H2,(H,21,23)/t12-,15-,17-/m0/s1
InChIKeyBKTJAXDCVVCAFG-NUTKFTJISA-N
XLogP3.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

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Related Compounds

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
(4R)-4-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidine-1-carbonyl]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 32910381
7-fluoro-4-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 78843557
7-fluoro-4-[4-(1-hydroxyethyl)piperidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 111434115
7-fluoro-4-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 78870079
7-fluoro-4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 119539545
(3S)-2-[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132896
(4R)-4-(4-benzoylpiperidine-1-carbonyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 41310381
N-cyclopropyl-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
CID 18136489
1-[[(4S)-7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 97311297

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1C[C@H](C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccc(F)cc2N1.
What is the InChIKey of (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?
The InChIKey is BKTJAXDCVVCAFG-NUTKFTJISA-N. The full InChI is InChI=1S/C19H23FN2O2/c20-13-7-8-14-15(11-18(23)21-16(14)10-13)19(24)22-9-3-5-12-4-1-2-6-17(12)22/h7-8,10,12,15,17H,1-6,9,11H2,(H,21,23)/t12-,15-,17-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 330.40 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 51647202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).