(6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane

C106H137N17O18 — CID 157360512

About (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane

(6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane (PubChem CID 157360512) has the molecular formula C106H137N17O18 and a molecular weight of 1939.37 g/mol. Its IUPAC name is (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane.

Molecular Properties

• Compound Name: (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane
• PubChem CID: 157360512
• Molecular Formula: C106H137N17O18
• Molecular Weight: 1939.37 g/mol
• Exact Mass: 1938.04
• IUPAC Name: (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane
• SMILES: C.C.C.COc1nc(OC)c2c(n1)[C@@]1(C)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2.COc1nc(OC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(C)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O
• InChI: InChI=1S/2C17H21N3O3.2C17H19N3O3.C17H19N3O2.C17H22N2O4.4CH4/c1-9-12-6-5-11-14(19-16(22-4)20-15(11)21-3)17(12,2)7-10-8-18-23-13(9)10;3*1-9-11-7-6-10-14(19-16(23-5)20-15(10)22-4)17(11,2)8-12(18-3)13(9)21;1-9-12-7-6-11-10(2)19-16(22-5)20-15(11)17(12,3)8-13(18-4)14(9)21;1-9-12-6-5-11-14(18-16(23-4)19-15(11)22-3)17(12,2)7-10(8-20)13(9)21;;;;/h8-9,12H,5-7H2,1-4H3;9,11-12H,6-8H2,1-2,4-5H3;2*8-9,11H,6-7H2,1-2,4-5H3;8-9,12H,6-7H2,1-3,5H3;8-9,12,20H,5-7H2,1-4H3;4*1H4/b;;;;;10-8-;;;;/t9-,12-,17-;9-,11-,12?,17-;9-,11-,17+;9-,11-,17-;2*9-,12-,17-;;;;/m001000..../s1/i;;;;;;1T
• InChIKey: BIOUQANNCDPWLM-TVRCPORPSA-N
• XLogP: 17.09
• TPSA: 405.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 11
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1939.37
LogP ≤ 5	17.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane?

The IUPAC name of (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane (CID 157360512) is (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane.

What is the SMILES notation for (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane?

The canonical SMILES for (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane is C.C.C.COc1nc(OC)c2c(n1)[C@@]1(C)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2.COc1nc(OC)c2c(n1)[C@@]1(C)Cc3cnoc3[C@@H](C)[C@@H]1CC2.[3H]C.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(C)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.[C-]#[N+]C1C[C@]2(C)c3nc(OC)nc(OC)c3CC[C@H]2[C@H](C)C1=O.

What is the InChIKey of (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane?

The InChIKey is BIOUQANNCDPWLM-TVRCPORPSA-N. The full InChI is InChI=1S/2C17H21N3O3.2C17H19N3O3.C17H19N3O2.C17H22N2O4.4CH4/c1-9-12-6-5-11-14(19-16(22-4)20-15(11)21-3)17(12,2)7-10-8-18-23-13(9)10;3*1-9-11-7-6-10-14(19-16(23-5)20-15(10)22-4)17(11,2)8-12(18-3)13(9)21;1-9-12-7-6-11-10(2)19-16(22-5)20-15(11)17(12,3)8-13(18-4)14(9)21;1-9-12-6-5-11-14(18-16(23-4)19-15(11)22-3)17(12,2)7-10(8-20)13(9)21;;;;/h8-9,12H,5-7H2,1-4H3;9,11-12H,6-8H2,1-2,4-5H3;2*8-9,11H,6-7H2,1-2,4-5H3;8-9,12H,6-7H2,1-3,5H3;8-9,12,20H,5-7H2,1-4H3;4*1H4/b;;;;;10-8-;;;;/t9-,12-,17-;9-,11-,12?,17-;9-,11-,17+;9-,11-,17-;2*9-,12-,17-;;;;/m001000..../s1/i;;;;;;1T;;;.

What are the key properties of (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane?

(6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane has a molecular weight of 1939.37 g/mol, XLogP of 17.09, 11 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (6aS,7S,11aS)-2,4-dimethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,4-dimethoxy-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(6aS,7S,10aS)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2,4-dimethoxy-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,7S,10aR)-9-isocyano-2-methoxy-4,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;methane;tritiomethane is sourced from PubChem (CID 157360512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).