(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione

C18H16N4O4 — CID 27532137

IUPAC(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3cc4ccccc4nc3N3CCOC[C@@H]32)C(=O)N1
InChIInChI=1S/C18H16N4O4/c23-15-18(16(24)21-17(25)20-15)8-11-7-10-3-1-2-4-12(10)19-14(11)22-5-6-26-9-13(18)22/h1-4,7,13H,5-6,8-9H2,(H2,20,21,23,24,25)/t13-/m1/s1
InChIKeyRHUSTDJKSMUREU-CYBMUJFWSA-N
MW352.35 g/mol
LogP0.35
Rot. Bonds

About (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione

(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione (PubChem CID 27532137) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione.

Molecular Properties

Compound Name(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione
PubChem CID27532137
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione
SMILESO=C1NC(=O)C2(Cc3cc4ccccc4nc3N3CCOC[C@@H]32)C(=O)N1
InChIInChI=1S/C18H16N4O4/c23-15-18(16(24)21-17(25)20-15)8-11-7-10-3-1-2-4-12(10)19-14(11)22-5-6-26-9-13(18)22/h1-4,7,13H,5-6,8-9H2,(H2,20,21,23,24,25)/t13-/m1/s1
InChIKeyRHUSTDJKSMUREU-CYBMUJFWSA-N
XLogP0.35
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione with MolForge

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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'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-[3-(aminomethyl)quinolin-2-yl]morpholine-3-carboxamide
CID 83096750
(3'aR)-spiro[1,3-diazinane-5,4'-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoline]-2,4,6-trione
CID 2037810
(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
(4aR,5S)-1',9-dimethylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 7554991
(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
4-(2,3-dihydropyrrolo[2,3-b]quinolin-1-yl)cyclohexan-1-one
CID 117030198
N-methyl-1-[4-(3-methylquinolin-2-yl)morpholin-3-yl]methanamine
CID 83105040
(4aR,5S)-1'-[(2-chlorophenyl)methyl]-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 29035096
(4aR,5R)-1'-cyclohexyl-9-methylspiro[1,2,3,4,4a,6-hexahydroquinolino[3,2-c]quinolizine-5,5'-1,3-diazinane]-2',4',6'-trione
CID 99885029

Frequently Asked Questions

What is the IUPAC name of (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione?
The IUPAC name of (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione (CID 27532137) is (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione.
What is the SMILES notation for (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione?
The canonical SMILES for (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione is O=C1NC(=O)C2(Cc3cc4ccccc4nc3N3CCOC[C@@H]32)C(=O)N1.
What is the InChIKey of (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione?
The InChIKey is RHUSTDJKSMUREU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-15-18(16(24)21-17(25)20-15)8-11-7-10-3-1-2-4-12(10)19-14(11)22-5-6-26-9-13(18)22/h1-4,7,13H,5-6,8-9H2,(H2,20,21,23,24,25)/t13-/m1/s1.
What are the key properties of (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione?
(7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione has a molecular weight of 352.35 g/mol, XLogP of 0.35, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7'S)-spiro[1,3-diazinane-5,8'-5-oxa-2,18-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12,14,16-pentaene]-2,4,6-trione is sourced from PubChem (CID 27532137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).