N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

C21H28FN3O2 — CID 91637213

IUPACN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCC1CCCN2CCCCC12)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C21H28FN3O2/c22-17-6-8-18(9-7-17)25-14-16(12-20(25)26)21(27)23-13-15-4-3-11-24-10-2-1-5-19(15)24/h6-9,15-16,19H,1-5,10-14H2,(H,23,27)
InChIKeyPQUSZFWTSBKOOR-UHFFFAOYSA-N
MW373.47 g/mol
LogP2.56
Rot. Bonds4

About N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide

N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 91637213) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID91637213
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC NameN-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESO=C(NCC1CCCN2CCCCC12)C1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C21H28FN3O2/c22-17-6-8-18(9-7-17)25-14-16(12-20(25)26)21(27)23-13-15-4-3-11-24-10-2-1-5-19(15)24/h6-9,15-16,19H,1-5,10-14H2,(H,23,27)
InChIKeyPQUSZFWTSBKOOR-UHFFFAOYSA-N
XLogP2.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 99995046
(3S)-N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 100899532
N-[[(1S)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 132936386
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100905805
(3S)-1-(4-fluorophenyl)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 7369086
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110876784
(3R)-N-[[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 100906200
N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 16918650
1-[3-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoyl]piperidine-4-carboxamide
CID 39336068
N-[[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]cyclopropanecarboxamide
CID 40805232
(3S)-1-(4-fluorophenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 686846
1-(3,5-difluorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 120943708

Frequently Asked Questions

What is the IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide (CID 91637213) is N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is O=C(NCC1CCCN2CCCCC12)C1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PQUSZFWTSBKOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c22-17-6-8-18(9-7-17)25-14-16(12-20(25)26)21(27)23-13-15-4-3-11-24-10-2-1-5-19(15)24/h6-9,15-16,19H,1-5,10-14H2,(H,23,27).
What are the key properties of N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide?
N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 373.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 91637213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).