(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C27H27F2N3O2 — CID 99728740

IUPAC(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)Nc1ccc(F)cc1)C2
InChIInChI=1S/C27H27F2N3O2/c1-34-23-11-4-19-14-24(27(33)30-22-9-7-21(29)8-10-22)26-17-31(12-13-32(26)25(19)15-23)16-18-2-5-20(28)6-3-18/h2-11,15,24,26H,12-14,16-17H2,1H3,(H,30,33)/t24-,26+/m0/s1
InChIKeyUTYDTZKIBVFJKN-AZGAKELHSA-N
MW463.53 g/mol
LogP4.48
Rot. Bonds5

About (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99728740) has the molecular formula C27H27F2N3O2 and a molecular weight of 463.53 g/mol. Its IUPAC name is (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99728740
Molecular FormulaC27H27F2N3O2
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCOc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)Nc1ccc(F)cc1)C2
InChIInChI=1S/C27H27F2N3O2/c1-34-23-11-4-19-14-24(27(33)30-22-9-7-21(29)8-10-22)26-17-31(12-13-32(26)25(19)15-23)16-18-2-5-20(28)6-3-18/h2-11,15,24,26H,12-14,16-17H2,1H3,(H,30,33)/t24-,26+/m0/s1
InChIKeyUTYDTZKIBVFJKN-AZGAKELHSA-N
XLogP4.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4aS,5S)-N,3-bis[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728717
(4aR,5S)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728738
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-[2-(4-methoxyphenyl)ethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119851
(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
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(3-methylbutyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125522
(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
(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100898021
(4aS,5R)-3-[(4-fluorophenyl)methyl]-9-methoxy-N-(2-morpholin-4-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93125512
3,4-dihydro-1H-isoquinolin-2-yl-[3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-5-yl]methanone
CID 42804797
(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,5S)-N-benzyl-3-[(4-chlorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99730501

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99728740) is (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc2c(c1)N1CCN(Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)Nc1ccc(F)cc1)C2.
What is the InChIKey of (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is UTYDTZKIBVFJKN-AZGAKELHSA-N. The full InChI is InChI=1S/C27H27F2N3O2/c1-34-23-11-4-19-14-24(27(33)30-22-9-7-21(29)8-10-22)26-17-31(12-13-32(26)25(19)15-23)16-18-2-5-20(28)6-3-18/h2-11,15,24,26H,12-14,16-17H2,1H3,(H,30,33)/t24-,26+/m0/s1.
What are the key properties of (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 463.53 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-N-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-9-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99728740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).