1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

C24H24F2N2O2 — CID 166421016

IUPAC1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2c(C(=O)N3CCCC3Cc3cccc(F)c3F)cccc21
InChIInChI=1S/C24H24F2N2O2/c1-2-22(29)28-14-6-10-18-19(9-4-12-21(18)28)24(30)27-13-5-8-17(27)15-16-7-3-11-20(25)23(16)26/h2-4,7,9,11-12,17H,1,5-6,8,10,13-15H2
InChIKeyLBYUVBNXRZTTKG-UHFFFAOYSA-N
MW410.46 g/mol
LogP4.28
Rot. Bonds4

About 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one

1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (PubChem CID 166421016) has the molecular formula C24H24F2N2O2 and a molecular weight of 410.46 g/mol. Its IUPAC name is 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
PubChem CID166421016
Molecular FormulaC24H24F2N2O2
Molecular Weight410.46 g/mol
Exact Mass410.18
IUPAC Name1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCc2c(C(=O)N3CCCC3Cc3cccc(F)c3F)cccc21
InChIInChI=1S/C24H24F2N2O2/c1-2-22(29)28-14-6-10-18-19(9-4-12-21(18)28)24(30)27-13-5-8-17(27)15-16-7-3-11-20(25)23(16)26/h2-4,7,9,11-12,17H,1,5-6,8,10,13-15H2
InChIKeyLBYUVBNXRZTTKG-UHFFFAOYSA-N
XLogP4.28
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-[2-(1-hydroxyethyl)piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166420181
1-[5-(3,5-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one
CID 166421066
1-prop-2-enoyl-N-(1,2,3,4-tetrahydronaphthalen-2-yl)-3,4-dihydro-2H-quinoline-5-carboxamide
CID 166420947
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
[2-(hydroxymethyl)pyrrolidin-1-yl]-(1,2,3,4-tetrahydroquinolin-5-yl)methanone
CID 62849882
1-prop-2-enoyl-N-[3-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxamide
CID 166420964
[1-[(2,3-difluorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62016121
1-(4-hydroxy-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 123314789
1-[2-(bromomethyl)azepan-1-yl]-2-(2,3-difluorophenyl)ethanone
CID 116639495
(2-chloro-3-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650488
N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxamide
CID 167941126
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one (CID 166421016) is 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCc2c(C(=O)N3CCCC3Cc3cccc(F)c3F)cccc21.
What is the InChIKey of 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
The InChIKey is LBYUVBNXRZTTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O2/c1-2-22(29)28-14-6-10-18-19(9-4-12-21(18)28)24(30)27-13-5-8-17(27)15-16-7-3-11-20(25)23(16)26/h2-4,7,9,11-12,17H,1,5-6,8,10,13-15H2.
What are the key properties of 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one?
1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one has a molecular weight of 410.46 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[(2,3-difluorophenyl)methyl]pyrrolidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166421016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).