(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

C17H19N3O2 — CID 88858849

IUPAC(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C17H19N3O2/c1-9-12-7-6-11-15(19-10(2)20-16(11)22-5)17(12,3)8-13(18-4)14(9)21/h8-9,12H,6-7H2,1-3,5H3/t9-,12-,17-/m0/s1
InChIKeyFSVPVSOKLCDSGO-OVSFNBESSA-N
MW297.36 g/mol
LogP2.64
Rot. Bonds1

About (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one

(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (PubChem CID 88858849) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
PubChem CID88858849
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nc(C)nc(OC)c3CC[C@H]2[C@H](C)C1=O
InChIInChI=1S/C17H19N3O2/c1-9-12-7-6-11-15(19-10(2)20-16(11)22-5)17(12,3)8-13(18-4)14(9)21/h8-9,12H,6-7H2,1-3,5H3/t9-,12-,17-/m0/s1
InChIKeyFSVPVSOKLCDSGO-OVSFNBESSA-N
XLogP2.64
TPSA56.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The IUPAC name of (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one (CID 88858849) is (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is [C-]#[N+]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,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
The InChIKey is FSVPVSOKLCDSGO-OVSFNBESSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-9-12-7-6-11-15(19-10(2)20-16(11)22-5)17(12,3)8-13(18-4)14(9)21/h8-9,12H,6-7H2,1-3,5H3/t9-,12-,17-/m0/s1.
What are the key properties of (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one?
(6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one has a molecular weight of 297.36 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,10aR)-9-isocyano-4-methoxy-2,7,10a-trimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 88858849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).