(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C22H25FN4O3 — CID 99732201

IUPAC(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C22H25FN4O3/c1-14(2)24-22(28)19-12-15-11-18(27(29)30)7-8-20(15)26-10-9-25(13-21(19)26)17-5-3-16(23)4-6-17/h3-8,11,14,19,21H,9-10,12-13H2,1-2H3,(H,24,28)/t19-,21-/m0/s1
InChIKeyPFNOLOIJBFGCMC-FPOVZHCZSA-N
MW412.47 g/mol
LogP3.13
Rot. Bonds4

About (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99732201) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

Compound Name(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
PubChem CID99732201
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
SMILESCC(C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@@H]12
InChIInChI=1S/C22H25FN4O3/c1-14(2)24-22(28)19-12-15-11-18(27(29)30)7-8-20(15)26-10-9-25(13-21(19)26)17-5-3-16(23)4-6-17/h3-8,11,14,19,21H,9-10,12-13H2,1-2H3,(H,24,28)/t19-,21-/m0/s1
InChIKeyPFNOLOIJBFGCMC-FPOVZHCZSA-N
XLogP3.13
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.13
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'}

Analyze (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide with MolForge

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Related Compounds

(4aS,5S)-3-(4-fluorophenyl)-N-propan-2-yl-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123571
(4aS,5S)-8-nitro-3-phenyl-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118894
(4aS,5R)-N-[(2S)-butan-2-yl]-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93118889
(4aR,5R)-3-(4-chlorophenyl)-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728803
(4aR,5S)-8-nitro-3-[2-oxo-2-(propan-2-ylamino)ethyl]-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93123213
(4aR,5S)-N-(3-methylbutyl)-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99732564
(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)-N-[(2S)-butan-2-yl]-3-(4-fluorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 93119363
(4aR,5S)-N-[(2R)-butan-2-yl]-3-(4-fluorophenyl)-8-(trifluoromethyl)-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 99728706
3-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42800963
N-cyclohexyl-8-nitro-3-phenyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
CID 42803602
(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

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The IUPAC name of (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99732201) is (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.
What is the SMILES notation for (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The canonical SMILES for (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is CC(C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccc(F)cc3)C[C@@H]12.
What is the InChIKey of (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
The InChIKey is PFNOLOIJBFGCMC-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H25FN4O3/c1-14(2)24-22(28)19-12-15-11-18(27(29)30)7-8-20(15)26-10-9-25(13-21(19)26)17-5-3-16(23)4-6-17/h3-8,11,14,19,21H,9-10,12-13H2,1-2H3,(H,24,28)/t19-,21-/m0/s1.
What are the key properties of (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?
(4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 412.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-3-(4-fluorophenyl)-8-nitro-N-propan-2-yl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99732201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).