(1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one

C19H19NO3 — CID 10968880

IUPAC(1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one
SMILESCC1=C[C@@]2(C)c3c(c(-c4ccccc4)c[nH]c3=O)O[C@H]2O[C@H]1C
InChIInChI=1S/C19H19NO3/c1-11-9-19(3)15-16(23-18(19)22-12(11)2)14(10-20-17(15)21)13-7-5-4-6-8-13/h4-10,12,18H,1-3H3,(H,20,21)/t12-,18+,19-/m0/s1
InChIKeyPXSYKUIWENRRCE-RQUSPXKASA-N
MW309.36 g/mol
LogP3.38
Rot. Bonds1

About (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one

(1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one (PubChem CID 10968880) has the molecular formula C19H19NO3 and a molecular weight of 309.36 g/mol. Its IUPAC name is (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one.

Molecular Properties

Compound Name(1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one
PubChem CID10968880
Molecular FormulaC19H19NO3
Molecular Weight309.36 g/mol
Exact Mass309.14
IUPAC Name(1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one
SMILESCC1=C[C@@]2(C)c3c(c(-c4ccccc4)c[nH]c3=O)O[C@H]2O[C@H]1C
InChIInChI=1S/C19H19NO3/c1-11-9-19(3)15-16(23-18(19)22-12(11)2)14(10-20-17(15)21)13-7-5-4-6-8-13/h4-10,12,18H,1-3H3,(H,20,21)/t12-,18+,19-/m0/s1
InChIKeyPXSYKUIWENRRCE-RQUSPXKASA-N
XLogP3.38
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one?
The IUPAC name of (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one (CID 10968880) is (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one.
What is the SMILES notation for (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one?
The canonical SMILES for (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one is CC1=C[C@@]2(C)c3c(c(-c4ccccc4)c[nH]c3=O)O[C@H]2O[C@H]1C.
What is the InChIKey of (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one?
The InChIKey is PXSYKUIWENRRCE-RQUSPXKASA-N. The full InChI is InChI=1S/C19H19NO3/c1-11-9-19(3)15-16(23-18(19)22-12(11)2)14(10-20-17(15)21)13-7-5-4-6-8-13/h4-10,12,18H,1-3H3,(H,20,21)/t12-,18+,19-/m0/s1.
What are the key properties of (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one?
(1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one has a molecular weight of 309.36 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,11S)-1,11,12-trimethyl-6-phenyl-8,10-dioxa-4-azatricyclo[7.4.0.02,7]trideca-2(7),5,12-trien-3-one is sourced from PubChem (CID 10968880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).