(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C26H24ClFN4O3 — CID 99728810

IUPAC(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C26H24ClFN4O3/c27-19-3-1-17(2-4-19)15-30-11-12-31-24-10-9-22(32(34)35)13-18(24)14-23(25(31)16-30)26(33)29-21-7-5-20(28)6-8-21/h1-10,13,23,25H,11-12,14-16H2,(H,29,33)/t23-,25+/m1/s1
InChIKeyYZRXQBPJRCVTGB-NOZRDPDXSA-N
MW494.95 g/mol
LogP4.89
Rot. Bonds5

About (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99728810) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99728810
Molecular FormulaC26H24ClFN4O3
Molecular Weight494.95 g/mol
Exact Mass494.15
IUPAC Name(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12
InChIInChI=1S/C26H24ClFN4O3/c27-19-3-1-17(2-4-19)15-30-11-12-31-24-10-9-22(32(34)35)13-18(24)14-23(25(31)16-30)26(33)29-21-7-5-20(28)6-8-21/h1-10,13,23,25H,11-12,14-16H2,(H,29,33)/t23-,25+/m1/s1
InChIKeyYZRXQBPJRCVTGB-NOZRDPDXSA-N
XLogP4.89
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.95
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4aS,5S)-N-(3,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118962
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623594
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-cyclopropyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 100897583
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(cyclopropylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98754810
(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,5R)-3-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732640
3-[(4-chlorophenyl)methyl]-N-cyclohexyl-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803611
(4aS,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methylpropyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123239
N-benzyl-3-[(4-chlorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800806
(4aR,5S)-3-[(4-fluorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732673
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728881

Frequently Asked Questions

What is the IUPAC name of (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99728810) is (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(Nc1ccc(F)cc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12.
What is the InChIKey of (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is YZRXQBPJRCVTGB-NOZRDPDXSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c27-19-3-1-17(2-4-19)15-30-11-12-31-24-10-9-22(32(34)35)13-18(24)14-23(25(31)16-30)26(33)29-21-7-5-20(28)6-8-21/h1-10,13,23,25H,11-12,14-16H2,(H,29,33)/t23-,25+/m1/s1.
What are the key properties of (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 494.95 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5R)-3-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99728810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).