(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

C18H24N2O3 — CID 163877885

IUPAC(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
SMILESCO/C=C1/C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C18H24N2O3/c1-10-14-7-6-13-16(19-11(2)20-17(13)23-5)18(14,3)8-12(9-22-4)15(10)21/h9-10,14H,6-8H2,1-5H3/b12-9-/t10-,14-,18-/m0/s1
InChIKeyPQNFFUJCGQEXAX-GUPBPRLDSA-N
MW316.40 g/mol
LogP2.75
Rot. Bonds2

About (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one

(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (PubChem CID 163877885) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
PubChem CID163877885
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
SMILESCO/C=C1/C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C18H24N2O3/c1-10-14-7-6-13-16(19-11(2)20-17(13)23-5)18(14,3)8-12(9-22-4)15(10)21/h9-10,14H,6-8H2,1-5H3/b12-9-/t10-,14-,18-/m0/s1
InChIKeyPQNFFUJCGQEXAX-GUPBPRLDSA-N
XLogP2.75
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one (CID 163877885) is (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one.
What is the SMILES notation for (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is CO/C=C1/C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2[C@H](C)C1=O.
What is the InChIKey of (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
The InChIKey is PQNFFUJCGQEXAX-GUPBPRLDSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-10-14-7-6-13-16(19-11(2)20-17(13)23-5)18(14,3)8-12(9-22-4)15(10)21/h9-10,14H,6-8H2,1-5H3/b12-9-/t10-,14-,18-/m0/s1.
What are the key properties of (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one?
(6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one has a molecular weight of 316.40 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,9Z,10aS)-4-methoxy-9-(methoxymethylidene)-2,7,10a-trimethyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one is sourced from PubChem (CID 163877885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).