(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C22H21N3O4 — CID 124818668

IUPAC(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCOC[C@H]43)C2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-14-6-8-16(9-7-14)25-20(27)22(19(26)23-21(25)28)12-15-4-2-3-5-17(15)24-10-11-29-13-18(22)24/h2-9,18H,10-13H2,1H3,(H,23,26,28)/t18-,22+/m0/s1
InChIKeyZBDZMOVQIJVJPA-PGRDOPGGSA-N
MW391.43 g/mol
LogP2.03
Rot. Bonds1

About (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 124818668) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.

Molecular Properties

Compound Name(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID124818668
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESCc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCOC[C@H]43)C2=O)cc1
InChIInChI=1S/C22H21N3O4/c1-14-6-8-16(9-7-14)25-20(27)22(19(26)23-21(25)28)12-15-4-2-3-5-17(15)24-10-11-29-13-18(22)24/h2-9,18H,10-13H2,1H3,(H,23,26,28)/t18-,22+/m0/s1
InChIKeyZBDZMOVQIJVJPA-PGRDOPGGSA-N
XLogP2.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

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Related Compounds

(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
(3'aR,5S)-1-(4-fluorophenyl)spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 7678416
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
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
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
(4'aR,5S)-1-(2-methoxyphenyl)-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 100890140
3'-benzyl-1-phenylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 4898529
4-(2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]thiazino[4,3-a]quinoline]-1-yl)benzamide
CID 17037304
(4'aR,5R)-1-methyl-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 7305251
1-methyl-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 4917570
2,4,6-trioxospiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-8'-carboxylic acid
CID 91105958
(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

Frequently Asked Questions

What is the IUPAC name of (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The IUPAC name of (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 124818668) is (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione.
What is the SMILES notation for (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The canonical SMILES for (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CCOC[C@H]43)C2=O)cc1.
What is the InChIKey of (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
The InChIKey is ZBDZMOVQIJVJPA-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-14-6-8-16(9-7-14)25-20(27)22(19(26)23-21(25)28)12-15-4-2-3-5-17(15)24-10-11-29-13-18(22)24/h2-9,18H,10-13H2,1H3,(H,23,26,28)/t18-,22+/m0/s1.
What are the key properties of (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione has a molecular weight of 391.43 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aR,5R)-1-(4-methylphenyl)spiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is sourced from PubChem (CID 124818668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).