(4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

C27H23FN4O3 — CID 92823782

IUPAC(4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)[C@@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1
InChIInChI=1S/C27H23FN4O3/c28-21-13-7-8-18-16-27(24(33)29-26(35)32(25(27)34)20-11-5-2-6-12-20)22-17-30(14-15-31(22)23(18)21)19-9-3-1-4-10-19/h1-13,22H,14-17H2,(H,29,33,35)/t22-,27+/m1/s1
InChIKeyHLWNNPZQSWQNRO-AMGIVPHBSA-N
MW470.50 g/mol
LogP3.35
Rot. Bonds2

About (4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione

(4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (PubChem CID 92823782) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is (4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[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,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
PubChem CID92823782
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name(4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
SMILESO=C1NC(=O)[C@@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1
InChIInChI=1S/C27H23FN4O3/c28-21-13-7-8-18-16-27(24(33)29-26(35)32(25(27)34)20-11-5-2-6-12-20)22-17-30(14-15-31(22)23(18)21)19-9-3-1-4-10-19/h1-13,22H,14-17H2,(H,29,33,35)/t22-,27+/m1/s1
InChIKeyHLWNNPZQSWQNRO-AMGIVPHBSA-N
XLogP3.35
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione with MolForge

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Related Compounds

(4'aS,5R)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 92823779
(4'aS,5S)-10'-fluoro-1-methyl-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 92823778
9'-fluoro-1-phenylspiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 17037319
1-(4-chlorophenyl)-3'-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4890791
(2R,4S,4aR,5S)-10-fluoro-2,4-dimethyl-1'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 93153168
(2R,4S,4aS,5S)-10-fluoro-2,4-dimethyl-1'-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92823795
(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
10'-fluoro-1-(4-methoxyphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
CID 17037274
(3S,4aS,5R)-10-fluoro-1'-methyl-3-phenylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 124811215
(4aR,5R)-10-fluoro-1'-methylspiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 92823765
(4'aS,5R)-1-(4-fluorophenyl)-3'-methylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 7678255
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 17037322

Frequently Asked Questions

What is the IUPAC name of (4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[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,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione (CID 92823782) is (4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[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,5S)-10'-fluoro-1,3'-diphenylspiro[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,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione is O=C1NC(=O)[C@@]2(Cc3cccc(F)c3N3CCN(c4ccccc4)C[C@@H]32)C(=O)N1c1ccccc1.
What is the InChIKey of (4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
The InChIKey is HLWNNPZQSWQNRO-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H23FN4O3/c28-21-13-7-8-18-16-27(24(33)29-26(35)32(25(27)34)20-11-5-2-6-12-20)22-17-30(14-15-31(22)23(18)21)19-9-3-1-4-10-19/h1-13,22H,14-17H2,(H,29,33,35)/t22-,27+/m1/s1.
What are the key properties of (4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione?
(4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[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 470.50 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5S)-10'-fluoro-1,3'-diphenylspiro[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 92823782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).