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

C26H24ClFN4O3 — CID 42800963

IUPAC3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)CC12
InChIInChI=1S/C26H24ClFN4O3/c27-19-4-6-21(7-5-19)30-10-11-31-24-9-8-22(32(34)35)13-18(24)14-23(25(31)16-30)26(33)29-15-17-2-1-3-20(28)12-17/h1-9,12-13,23,25H,10-11,14-16H2,(H,29,33)
InChIKeyPLPVECRJYLOGIW-UHFFFAOYSA-N
MW494.95 g/mol
LogP4.57
Rot. Bonds5

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

3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 42800963) has the molecular formula C26H24ClFN4O3 and a molecular weight of 494.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID42800963
Molecular FormulaC26H24ClFN4O3
Molecular Weight494.95 g/mol
Exact Mass494.15
IUPAC Name3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESO=C(NCc1cccc(F)c1)C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)CC12
InChIInChI=1S/C26H24ClFN4O3/c27-19-4-6-21(7-5-19)30-10-11-31-24-9-8-22(32(34)35)13-18(24)14-23(25(31)16-30)26(33)29-15-17-2-1-3-20(28)12-17/h1-9,12-13,23,25H,10-11,14-16H2,(H,29,33)
InChIKeyPLPVECRJYLOGIW-UHFFFAOYSA-N
XLogP4.57
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 ≤ 54.57
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

(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,5S)-3-(4-chlorophenyl)-N-(furan-2-ylmethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118866
(4aR,5R)-3-(4-chlorophenyl)-N-(2-methoxyethyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732211
(4aS,5S)-3-(4-methylphenyl)-8-nitro-N-(pyridin-3-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623484
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)-8-nitro-3-phenyl-N-(2-phenylethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732534
(4aR,5S)-N-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119171
3-(3-chlorophenyl)-8-nitro-N-(pyridin-2-ylmethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800793
(4aR,5R)-N-[(2-fluorophenyl)methyl]-3-(4-methoxyphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 98623459
(4aS,5R)-3-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93122937
N-(furan-2-ylmethyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800803
N-(furan-2-ylmethyl)-3-(4-methylphenyl)-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800854

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 42800963) is 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is O=C(NCc1cccc(F)c1)C1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(Cl)cc3)CC12.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is PLPVECRJYLOGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O3/c27-19-4-6-21(7-5-19)30-10-11-31-24-9-8-22(32(34)35)13-18(24)14-23(25(31)16-30)26(33)29-15-17-2-1-3-20(28)12-17/h1-9,12-13,23,25H,10-11,14-16H2,(H,29,33).
What are the key properties of 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-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 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 42800963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).