(4'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

C18H20N4O4 — CID 126418116

IUPAC(4'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@]2(Cc3cc(N)ccc3N3CCOC[C@@H]32)C1=O
InChIInChI=1S/C18H20N4O4/c1-2-5-22-16(24)18(15(23)20-17(22)25)9-11-8-12(19)3-4-13(11)21-6-7-26-10-14(18)21/h2-4,8,14H,1,5-7,9-10,19H2,(H,20,23,25)/t14-,18-/m1/s1
InChIKeyRZJVWHCEFUMBQI-RDTXWAMCSA-N
MW356.38 g/mol
LogP0.28
Rot. Bonds2

About (4'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione

(4'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (PubChem CID 126418116) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is (4'aS,5R)-8'-amino-1-prop-2-enylspiro[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'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
PubChem CID126418116
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name(4'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)[C@]2(Cc3cc(N)ccc3N3CCOC[C@@H]32)C1=O
InChIInChI=1S/C18H20N4O4/c1-2-5-22-16(24)18(15(23)20-17(22)25)9-11-8-12(19)3-4-13(11)21-6-7-26-10-14(18)21/h2-4,8,14H,1,5-7,9-10,19H2,(H,20,23,25)/t14-,18-/m1/s1
InChIKeyRZJVWHCEFUMBQI-RDTXWAMCSA-N
XLogP0.28
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'aS,5R)-1-benzyl-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 40941194
(4'aR,5S)-1-benzyl-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 100887014
(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
(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
(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
(4aR,5S)-8-nitro-1'-prop-2-enyl-2'-sulfanylidenespiro[1,2,3,4,4a,6-hexahydrobenzo[c]quinolizine-5,5'-1,3-diazinane]-4',6'-dione
CID 11895216
(4aR)-8-amino-3-benzylspiro[1,2,3,4,4a,6-hexahydropyrazino[1,2-a]quinolin-3-ium-5,5'-1,3-diazinane]-2',4',6'-trione
CID 11909926
(4'aR)-8'-amino-3'-ethyl-1,3-dimethylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 11907920
5-amino-3,3-dimethyl-1-prop-2-enylindol-2-one
CID 58811953
(4aS)-8-nitrospiro[2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline-5,2'-cyclohexane]-1',3'-dione
CID 41064250

Frequently Asked Questions

What is the IUPAC name of (4'aS,5R)-8'-amino-1-prop-2-enylspiro[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'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione (CID 126418116) is (4'aS,5R)-8'-amino-1-prop-2-enylspiro[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'aS,5R)-8'-amino-1-prop-2-enylspiro[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'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione is C=CCN1C(=O)NC(=O)[C@]2(Cc3cc(N)ccc3N3CCOC[C@@H]32)C1=O.
What is the InChIKey of (4'aS,5R)-8'-amino-1-prop-2-enylspiro[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 RZJVWHCEFUMBQI-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-2-5-22-16(24)18(15(23)20-17(22)25)9-11-8-12(19)3-4-13(11)21-6-7-26-10-14(18)21/h2-4,8,14H,1,5-7,9-10,19H2,(H,20,23,25)/t14-,18-/m1/s1.
What are the key properties of (4'aS,5R)-8'-amino-1-prop-2-enylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a]quinoline]-2,4,6-trione?
(4'aS,5R)-8'-amino-1-prop-2-enylspiro[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 356.38 g/mol, XLogP of 0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,5R)-8'-amino-1-prop-2-enylspiro[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 126418116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).