(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane

C59H82N10O10 — CID 158151283

IUPAC(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane
SMILESCCOc1nc(OCC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.CNO.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(OCC)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(OCC)nc(OCC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/2C19H25N3O3.C19H23N3O3.CH5NO.CH4/c1-5-23-17-13-7-8-14-11(3)15-12(10-20-25-15)9-19(14,4)16(13)21-18(22-17)24-6-2;2*1-6-24-17-12-8-9-13-11(3)15(23)14(20-5)10-19(13,4)16(12)21-18(22-17)25-7-2;1-2-3;/h10-11,14H,5-9H2,1-4H3;11,13-14H,6-10H2,1-4H3;10-11,13H,6-9H2,1-4H3;2-3H,1H3;1H4/t11-,14-,19-;11-,13-,14?,19-;11-,13-,19-;;/m000../s1/i;;;;1T
InChIKeyFVDHAQUQPZTHBF-BPRDMVNESA-N
MW1093.37 g/mol
LogP9.78
Rot. Bonds12

About (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane

(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane (PubChem CID 158151283) has the molecular formula C59H82N10O10 and a molecular weight of 1093.37 g/mol. Its IUPAC name is (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane.

Molecular Properties

Compound Name(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane
PubChem CID158151283
Molecular FormulaC59H82N10O10
Molecular Weight1093.37 g/mol
Exact Mass1092.63
IUPAC Name(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane
SMILESCCOc1nc(OCC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.CNO.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(OCC)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(OCC)nc(OCC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/2C19H25N3O3.C19H23N3O3.CH5NO.CH4/c1-5-23-17-13-7-8-14-11(3)15-12(10-20-25-15)9-19(14,4)16(13)21-18(22-17)24-6-2;2*1-6-24-17-12-8-9-13-11(3)15(23)14(20-5)10-19(13,4)16(12)21-18(22-17)25-7-2;1-2-3;/h10-11,14H,5-9H2,1-4H3;11,13-14H,6-10H2,1-4H3;10-11,13H,6-9H2,1-4H3;2-3H,1H3;1H4/t11-,14-,19-;11-,13-,14?,19-;11-,13-,19-;;/m000../s1/i;;;;1T
InChIKeyFVDHAQUQPZTHBF-BPRDMVNESA-N
XLogP9.78
TPSA233.87 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.37
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane?
The IUPAC name of (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane (CID 158151283) is (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane.
What is the SMILES notation for (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane?
The canonical SMILES for (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane is CCOc1nc(OCC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.CNO.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(OCC)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(OCC)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane?
The InChIKey is FVDHAQUQPZTHBF-BPRDMVNESA-N. The full InChI is InChI=1S/2C19H25N3O3.C19H23N3O3.CH5NO.CH4/c1-5-23-17-13-7-8-14-11(3)15-12(10-20-25-15)9-19(14,4)16(13)21-18(22-17)24-6-2;2*1-6-24-17-12-8-9-13-11(3)15(23)14(20-5)10-19(13,4)16(12)21-18(22-17)25-7-2;1-2-3;/h10-11,14H,5-9H2,1-4H3;11,13-14H,6-10H2,1-4H3;10-11,13H,6-9H2,1-4H3;2-3H,1H3;1H4/t11-,14-,19-;11-,13-,14?,19-;11-,13-,19-;;/m000../s1/i;;;;1T.
What are the key properties of (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane?
(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane has a molecular weight of 1093.37 g/mol, XLogP of 9.78, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2,4-diethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane is sourced from PubChem (CID 158151283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).