(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C18H18N2O2 — CID 98168147

IUPAC(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccccc23)cc1
InChIInChI=1S/C18H18N2O2/c1-12-7-9-13(10-8-12)20-17(21)19-15-11-18(20,2)22-16-6-4-3-5-14(15)16/h3-10,15H,11H2,1-2H3,(H,19,21)/t15-,18+/m1/s1
InChIKeyOFJKQOVHGJKGRK-QAPCUYQASA-N
MW294.35 g/mol
LogP3.76
Rot. Bonds1

About (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 98168147) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID98168147
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccccc23)cc1
InChIInChI=1S/C18H18N2O2/c1-12-7-9-13(10-8-12)20-17(21)19-15-11-18(20,2)22-16-6-4-3-5-14(15)16/h3-10,15H,11H2,1-2H3,(H,19,21)/t15-,18+/m1/s1
InChIKeyOFJKQOVHGJKGRK-QAPCUYQASA-N
XLogP3.76
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Related Compounds

10-(4-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 5239348
(1S,9R)-10-(3-fluoro-4-methylphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 51025771
4-[(1S,9R)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 98207701
(1R,9S)-10-(4-fluorophenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 98168264
(1S,9S)-10-(3-fluorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 6952219
10-(3,4-dimethylphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430258
3-[(1S,9S)-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]benzoate
CID 7183373
methyl (1R,9R)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 7386362
methyl (1R,9S)-9-methyl-10-(4-methylphenyl)-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
CID 98168219
N-benzyl-4-(9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)benzamide
CID 6621956
4-chloro-10-(4-chlorophenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4091897
(1R,9R)-10-(3,4-dimethoxyphenyl)-4,9-dimethyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 7183417

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 98168147) is (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is Cc1ccc(N2C(=O)N[C@@H]3C[C@]2(C)Oc2ccccc23)cc1.
What is the InChIKey of (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is OFJKQOVHGJKGRK-QAPCUYQASA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12-7-9-13(10-8-12)20-17(21)19-15-11-18(20,2)22-16-6-4-3-5-14(15)16/h3-10,15H,11H2,1-2H3,(H,19,21)/t15-,18+/m1/s1.
What are the key properties of (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 294.35 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-9-methyl-10-(4-methylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 98168147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).