(4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C24H22F3N5O5 — CID 124774371

IUPAC(4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1
InChIInChI=1S/C24H22F3N5O5/c1-2-29-8-9-30-18-7-6-17(32(36)37)10-14(18)12-23(19(30)13-29)20(33)28-22(35)31(21(23)34)16-5-3-4-15(11-16)24(25,26)27/h3-7,10-11,19H,2,8-9,12-13H2,1H3,(H,28,33,35)/t19-,23-/m1/s1
InChIKeyASLXUDMFQWJRRL-AUSIDOKSSA-N
MW517.46 g/mol
LogP2.95
Rot. Bonds3

About (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 124774371) has the molecular formula C24H22F3N5O5 and a molecular weight of 517.46 g/mol. Its IUPAC name is (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID124774371
Molecular FormulaC24H22F3N5O5
Molecular Weight517.46 g/mol
Exact Mass517.16
IUPAC Name(4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESCCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1
InChIInChI=1S/C24H22F3N5O5/c1-2-29-8-9-30-18-7-6-17(32(36)37)10-14(18)12-23(19(30)13-29)20(33)28-22(35)31(21(23)34)16-5-3-4-15(11-16)24(25,26)27/h3-7,10-11,19H,2,8-9,12-13H2,1H3,(H,28,33,35)/t19-,23-/m1/s1
InChIKeyASLXUDMFQWJRRL-AUSIDOKSSA-N
XLogP2.95
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3'-ethyl-1-methyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4870646
(4aR,5S)-1'-(3-chlorophenyl)-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40893919
(4aR,5R)-1'-(3-chlorophenyl)-8-nitrospiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 40893917
3'-benzyl-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 5303376
(4'aR,5S)-3'-benzyl-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100889878
(5S,6'aS)-3'-nitro-1-phenylspiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
CID 100890441
(4'aR,5R)-3'-[(2-chlorophenyl)methyl]-1-(4-methoxyphenyl)-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100889167
ethyl 1-(4-chlorophenyl)-8'-nitro-2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-3'-carboxylate
CID 4899567
(4'aS,5R)-1,3'-diphenyl-8'-(trifluoromethyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98442341
(4'aR,5S)-3'-(4-methylphenyl)sulfonyl-8'-nitro-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 98401582
(2'S,4'S,4'aR,5R)-1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 41074559
(2'R,4'R,4'aR,5R)-1-(3-chlorophenyl)-2',4'-dimethyl-8'-nitrospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 98364032

Frequently Asked Questions

What is the IUPAC name of (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The IUPAC name of (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 124774371) is (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The canonical SMILES for (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is CCN1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1.
What is the InChIKey of (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is ASLXUDMFQWJRRL-AUSIDOKSSA-N. The full InChI is InChI=1S/C24H22F3N5O5/c1-2-29-8-9-30-18-7-6-17(32(36)37)10-14(18)12-23(19(30)13-29)20(33)28-22(35)31(21(23)34)16-5-3-4-15(11-16)24(25,26)27/h3-7,10-11,19H,2,8-9,12-13H2,1H3,(H,28,33,35)/t19-,23-/m1/s1.
What are the key properties of (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
(4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione has a molecular weight of 517.46 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5R)-3'-ethyl-8'-nitro-1-[3-(trifluoromethyl)phenyl]spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 124774371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).