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

C100H150N14O17 — CID 167587055

IUPAC(6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane
SMILESC.C.C.C.CCOc1nc(OCC)c2c(n1)[C@@]1(C)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2.CCOc1nc(OCC)c2c(n1)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.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
InChIInChI=1S/2C19H25N3O3.C19H23N3O3.C19H26N2O4.C18H26N2O3.CH5NO.5CH4/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;1-5-24-17-13-7-8-14-11(3)15(23)12(10-22)9-19(14,4)16(13)20-18(21-17)25-6-2;1-5-22-16-12-7-8-13-11(3)14(21)9-10-18(13,4)15(12)19-17(20-16)23-6-2;1-2-3;;;;;/h10-11,14H,5-9H2,1-4H3;11,13-14H,6-10H2,1-4H3;10-11,13H,6-9H2,1-4H3;10-11,14,22H,5-9H2,1-4H3;11,13H,5-10H2,1-4H3;2-3H,1H3;5*1H4/b;;;12-10-;;;;;;;/t11-,14-,19-;11-,13-,14?,19-;11-,13-,19-;11-,14-,19-;11-,13-,18-;;;;;;/m00000....../s1/i;;;;;;1T;;;;
InChIKeyHYAHUBAAYQCLPH-HYMRFSOXSA-N
MW1822.39 g/mol
LogP18.56
Rot. Bonds20

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

(6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane (PubChem CID 167587055) has the molecular formula C100H150N14O17 and a molecular weight of 1822.39 g/mol. Its IUPAC name is (6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane.

Molecular Properties

Compound Name(6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane
PubChem CID167587055
Molecular FormulaC100H150N14O17
Molecular Weight1822.39 g/mol
Exact Mass1821.14
IUPAC Name(6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane
SMILESC.C.C.C.CCOc1nc(OCC)c2c(n1)[C@@]1(C)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2.CCOc1nc(OCC)c2c(n1)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.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
InChIInChI=1S/2C19H25N3O3.C19H23N3O3.C19H26N2O4.C18H26N2O3.CH5NO.5CH4/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;1-5-24-17-13-7-8-14-11(3)15(23)12(10-22)9-19(14,4)16(13)20-18(21-17)25-6-2;1-5-22-16-12-7-8-13-11(3)14(21)9-10-18(13,4)15(12)19-17(20-16)23-6-2;1-2-3;;;;;/h10-11,14H,5-9H2,1-4H3;11,13-14H,6-10H2,1-4H3;10-11,13H,6-9H2,1-4H3;10-11,14,22H,5-9H2,1-4H3;11,13H,5-10H2,1-4H3;2-3H,1H3;5*1H4/b;;;12-10-;;;;;;;/t11-,14-,19-;11-,13-,14?,19-;11-,13-,19-;11-,14-,19-;11-,13-,18-;;;;;;/m00000....../s1/i;;;;;;1T;;;;
InChIKeyHYAHUBAAYQCLPH-HYMRFSOXSA-N
XLogP18.56
TPSA376.72 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001822.39
LogP ≤ 518.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane?
The IUPAC name of (6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane (CID 167587055) is (6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane.
What is the SMILES notation for (6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane?
The canonical SMILES for (6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane is C.C.C.C.CCOc1nc(OCC)c2c(n1)[C@@]1(C)C/C(=C/O)C(=O)[C@@H](C)[C@@H]1CC2.CCOc1nc(OCC)c2c(n1)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC2.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,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane?
The InChIKey is HYAHUBAAYQCLPH-HYMRFSOXSA-N. The full InChI is InChI=1S/2C19H25N3O3.C19H23N3O3.C19H26N2O4.C18H26N2O3.CH5NO.5CH4/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;1-5-24-17-13-7-8-14-11(3)15(23)12(10-22)9-19(14,4)16(13)20-18(21-17)25-6-2;1-5-22-16-12-7-8-13-11(3)14(21)9-10-18(13,4)15(12)19-17(20-16)23-6-2;1-2-3;;;;;/h10-11,14H,5-9H2,1-4H3;11,13-14H,6-10H2,1-4H3;10-11,13H,6-9H2,1-4H3;10-11,14,22H,5-9H2,1-4H3;11,13H,5-10H2,1-4H3;2-3H,1H3;5*1H4/b;;;12-10-;;;;;;;/t11-,14-,19-;11-,13-,14?,19-;11-,13-,19-;11-,14-,19-;11-,13-,18-;;;;;;/m00000....../s1/i;;;;;;1T;;;;.
What are the key properties of (6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane?
(6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane has a molecular weight of 1822.39 g/mol, XLogP of 18.56, 20 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aS)-2,4-diethoxy-7,10a-dimethyl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one;(6aS,7S,11aS)-2,4-diethoxy-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline;(6aS,7S,9Z,10aS)-2,4-diethoxy-9-(hydroxymethylidene)-7,10a-dimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one;(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;methane;N-methylhydroxylamine;tritiomethane is sourced from PubChem (CID 167587055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).