(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

C20H22N2O4 — CID 7183417

IUPAC(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
SMILESCOc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(C)cc23)cc1OC
InChIInChI=1S/C20H22N2O4/c1-12-5-7-16-14(9-12)15-11-20(2,26-16)22(19(23)21-15)13-6-8-17(24-3)18(10-13)25-4/h5-10,15H,11H2,1-4H3,(H,21,23)/t15-,20-/m1/s1
InChIKeyQYQMHHOGPKLFST-FOIQADDNSA-N
MW354.41 g/mol
LogP3.78
Rot. Bonds3

About (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

(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 (PubChem CID 7183417) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID7183417
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(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
SMILESCOc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(C)cc23)cc1OC
InChIInChI=1S/C20H22N2O4/c1-12-5-7-16-14(9-12)15-11-20(2,26-16)22(19(23)21-15)13-6-8-17(24-3)18(10-13)25-4/h5-10,15H,11H2,1-4H3,(H,21,23)/t15-,20-/m1/s1
InChIKeyQYQMHHOGPKLFST-FOIQADDNSA-N
XLogP3.78
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(N2C(=O)N[C@@H]3C[C@@]2(C)Oc2ccc(C)cc23)cc1OC.
What is the InChIKey of (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?
The InChIKey is QYQMHHOGPKLFST-FOIQADDNSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-5-7-16-14(9-12)15-11-20(2,26-16)22(19(23)21-15)13-6-8-17(24-3)18(10-13)25-4/h5-10,15H,11H2,1-4H3,(H,21,23)/t15-,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 354.41 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 7183417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).