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

C65H94N10O7 — CID 158620403

IUPAC(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane
SMILESCCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)c3oncc3C[C@]21C.CNO.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/2C21H29N3O2.C21H27N3O2.CH5NO.CH4/c1-7-25-18-14-8-9-15-12(2)16-13(11-22-26-16)10-21(15,6)17(14)23-19(24-18)20(3,4)5;2*1-8-26-18-13-9-10-14-12(2)16(25)15(22-7)11-21(14,6)17(13)23-19(24-18)20(3,4)5;1-2-3;/h11-12,15H,7-10H2,1-6H3;12,14-15H,8-11H2,1-6H3;11-12,14H,8-10H2,1-6H3;2-3H,1H3;1H4/t12-,15-,21-;12-,14-,15?,21-;12-,14-,21-;;/m000../s1/i;;;;1T
InChIKeyHXXOUPJIXPBUNR-VEFSLFQHSA-N
MW1129.54 g/mol
LogP12.48
Rot. Bonds6

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

(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane (PubChem CID 158620403) has the molecular formula C65H94N10O7 and a molecular weight of 1129.54 g/mol. Its IUPAC name is (6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-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-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane
PubChem CID158620403
Molecular FormulaC65H94N10O7
Molecular Weight1129.54 g/mol
Exact Mass1128.74
IUPAC Name(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane
SMILESCCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)c3oncc3C[C@]21C.CNO.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/2C21H29N3O2.C21H27N3O2.CH5NO.CH4/c1-7-25-18-14-8-9-15-12(2)16-13(11-22-26-16)10-21(15,6)17(14)23-19(24-18)20(3,4)5;2*1-8-26-18-13-9-10-14-12(2)16(25)15(22-7)11-21(14,6)17(13)23-19(24-18)20(3,4)5;1-2-3;/h11-12,15H,7-10H2,1-6H3;12,14-15H,8-11H2,1-6H3;11-12,14H,8-10H2,1-6H3;2-3H,1H3;1H4/t12-,15-,21-;12-,14-,15?,21-;12-,14-,21-;;/m000../s1/i;;;;1T
InChIKeyHXXOUPJIXPBUNR-VEFSLFQHSA-N
XLogP12.48
TPSA206.18 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.54
LogP ≤ 512.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-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-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-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-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane (CID 158620403) is (6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-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-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-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-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane is CCOc1nc(C(C)(C)C)nc2c1CC[C@H]1[C@H](C)c3oncc3C[C@]21C.CNO.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(C(C)(C)C)nc(OCC)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane?
The InChIKey is HXXOUPJIXPBUNR-VEFSLFQHSA-N. The full InChI is InChI=1S/2C21H29N3O2.C21H27N3O2.CH5NO.CH4/c1-7-25-18-14-8-9-15-12(2)16-13(11-22-26-16)10-21(15,6)17(14)23-19(24-18)20(3,4)5;2*1-8-26-18-13-9-10-14-12(2)16(25)15(22-7)11-21(14,6)17(13)23-19(24-18)20(3,4)5;1-2-3;/h11-12,15H,7-10H2,1-6H3;12,14-15H,8-11H2,1-6H3;11-12,14H,8-10H2,1-6H3;2-3H,1H3;1H4/t12-,15-,21-;12-,14-,15?,21-;12-,14-,21-;;/m000../s1/i;;;;1T.
What are the key properties of (6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane?
(6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane has a molecular weight of 1129.54 g/mol, XLogP of 12.48, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-2-tert-butyl-4-ethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,10aS)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-2-tert-butyl-4-ethoxy-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;N-methylhydroxylamine;tritiomethane is sourced from PubChem (CID 158620403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).