(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

C21H27ClFN3O2 — CID 99995046

IUPAC(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
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H27ClFN3O2/c22-17-11-16(6-7-18(17)23)26-13-15(10-20(26)27)21(28)24-12-14-4-3-9-25-8-2-1-5-19(14)25/h6-7,11,14-15,19H,1-5,8-10,12-13H2,(H,24,28)/t14-,15+,19+/m0/s1
InChIKeyHRXDSFDFJZJLED-QMTMVMCOSA-N
MW407.92 g/mol
LogP3.21
Rot. Bonds4

About (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

(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 (PubChem CID 99995046) has the molecular formula C21H27ClFN3O2 and a molecular weight of 407.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID99995046
Molecular FormulaC21H27ClFN3O2
Molecular Weight407.92 g/mol
Exact Mass407.18
IUPAC Name(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
SMILESO=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1
InChIInChI=1S/C21H27ClFN3O2/c22-17-11-16(6-7-18(17)23)26-13-15(10-20(26)27)21(28)24-12-14-4-3-9-25-8-2-1-5-19(14)25/h6-7,11,14-15,19H,1-5,8-10,12-13H2,(H,24,28)/t14-,15+,19+/m0/s1
InChIKeyHRXDSFDFJZJLED-QMTMVMCOSA-N
XLogP3.21
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 91637213
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
(3S)-1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 776720
2-[[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]ethyl-dimethylazanium
CID 3469819
1-(3-chloro-4-fluorophenyl)-N-[2-(dimethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 3469820
(3R)-1-(3-chloro-4-fluorophenyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 29094993
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
1-(3-chloro-4-fluorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 5072256
(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
1-[1-(3-chloro-4-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 42655789
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NC[C@@H]1CCCN2CCCC[C@H]12)[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1.
What is the InChIKey of (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?
The InChIKey is HRXDSFDFJZJLED-QMTMVMCOSA-N. The full InChI is InChI=1S/C21H27ClFN3O2/c22-17-11-16(6-7-18(17)23)26-13-15(10-20(26)27)21(28)24-12-14-4-3-9-25-8-2-1-5-19(14)25/h6-7,11,14-15,19H,1-5,8-10,12-13H2,(H,24,28)/t14-,15+,19+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 407.92 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 99995046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).