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

C26H25F2N3O — CID 93122937

IUPAC(4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)[C@@H]1Cc2ccccc2N2CCN(c3ccccc3F)C[C@H]12
InChIInChI=1S/C26H25F2N3O/c27-20-8-5-6-18(14-20)16-29-26(32)21-15-19-7-1-3-10-23(19)31-13-12-30(17-25(21)31)24-11-4-2-9-22(24)28/h1-11,14,21,25H,12-13,15-17H2,(H,29,32)/t21-,25-/m1/s1
InChIKeySBAIAUKRDVGTPA-PXDATVDWSA-N
MW433.50 g/mol
LogP4.15
Rot. Bonds4

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

(4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 93122937) has the molecular formula C26H25F2N3O and a molecular weight of 433.50 g/mol. Its IUPAC name is (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID93122937
Molecular FormulaC26H25F2N3O
Molecular Weight433.50 g/mol
Exact Mass433.20
IUPAC Name(4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)[C@@H]1Cc2ccccc2N2CCN(c3ccccc3F)C[C@H]12
InChIInChI=1S/C26H25F2N3O/c27-20-8-5-6-18(14-20)16-29-26(32)21-15-19-7-1-3-10-23(19)31-13-12-30(17-25(21)31)24-11-4-2-9-22(24)28/h1-11,14,21,25H,12-13,15-17H2,(H,29,32)/t21-,25-/m1/s1
InChIKeySBAIAUKRDVGTPA-PXDATVDWSA-N
XLogP4.15
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aS,5S)-N-benzyl-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118648
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CID 98623468
(4aS,5R)-N-benzyl-3-(2-cyanophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118693
3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800963
(4aR,5S)-3-(4-fluorophenyl)-N-[(2-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119050
(4aR,5R)-N-[(3-fluorophenyl)methyl]-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732547
(4aS,5R)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118636
(4aS,5R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122914
4-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]piperazine-1-carboxamide
CID 108898587
(4aS,5R)-3-(2-fluorophenyl)-N-(2-thiophen-2-ylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122929
N-[(3-fluorophenyl)methyl]-3-(2-phenylethyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42801213
N-ethyl-3-(2-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803548

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 93122937) is (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1cccc(F)c1)[C@@H]1Cc2ccccc2N2CCN(c3ccccc3F)C[C@H]12.
What is the InChIKey of (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is SBAIAUKRDVGTPA-PXDATVDWSA-N. The full InChI is InChI=1S/C26H25F2N3O/c27-20-8-5-6-18(14-20)16-29-26(32)21-15-19-7-1-3-10-23(19)31-13-12-30(17-25(21)31)24-11-4-2-9-22(24)28/h1-11,14,21,25H,12-13,15-17H2,(H,29,32)/t21-,25-/m1/s1.
What are the key properties of (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 433.50 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 93122937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).