3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C25H30FN3O2 — CID 42803509

IUPAC3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCC1CCCO1)C1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)CC12
InChIInChI=1S/C25H30FN3O2/c26-20-9-7-18(8-10-20)16-28-11-12-29-23-6-2-1-4-19(23)14-22(24(29)17-28)25(30)27-15-21-5-3-13-31-21/h1-2,4,6-10,21-22,24H,3,5,11-17H2,(H,27,30)
InChIKeyKGZAJFCTCHNWJJ-UHFFFAOYSA-N
MW423.53 g/mol
LogP2.98
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42803509) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42803509
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Name3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCC1CCCO1)C1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)CC12
InChIInChI=1S/C25H30FN3O2/c26-20-9-7-18(8-10-20)16-28-11-12-29-23-6-2-1-4-19(23)14-22(24(29)17-28)25(30)27-15-21-5-3-13-31-21/h1-2,4,6-10,21-22,24H,3,5,11-17H2,(H,27,30)
InChIKeyKGZAJFCTCHNWJJ-UHFFFAOYSA-N
XLogP2.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732461
(4aR,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123065
(4aR,5R)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123066
(4aS,5R)-3-[(4-fluorophenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118708
(4aS,5S)-3-[(4-fluorophenyl)methyl]-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119083
(4aS,5R)-N-benzyl-3-[(4-chlorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118665
(4aR,5S)-3-(2-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123561
(4aS,5S)-N-[[(2S)-oxolan-2-yl]methyl]-3-(2-phenoxyethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98624066
[(4aR,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 93119085
[(4aS,5R)-3-[(4-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]-thiomorpholin-4-ylmethanone
CID 129364877
(4aR,5S)-3-benzyl-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99731657
(4aR,5R)-N-benzyl-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897833

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42803509) is 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCC1CCCO1)C1Cc2ccccc2N2CCN(Cc3ccc(F)cc3)CC12.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is KGZAJFCTCHNWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O2/c26-20-9-7-18(8-10-20)16-28-11-12-29-23-6-2-1-4-19(23)14-22(24(29)17-28)25(30)27-15-21-5-3-13-31-21/h1-2,4,6-10,21-22,24H,3,5,11-17H2,(H,27,30).
What are the key properties of 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42803509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).