(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

C21H24N2O5 — CID 11900872

IUPAC(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24N2O5/c1-5-27-17-8-6-7-14-15-12-21(2,28-19(14)17)23(20(24)22-15)13-9-10-16(25-3)18(11-13)26-4/h6-11,15H,5,12H2,1-4H3,(H,22,24)/t15-,21-/m1/s1
InChIKeyCJTANDSZEJPAPN-QVKFZJNVSA-N
MW384.43 g/mol
LogP3.87
Rot. Bonds5

About (1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one

(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 11900872) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is (1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-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)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID11900872
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H24N2O5/c1-5-27-17-8-6-7-14-15-12-21(2,28-19(14)17)23(20(24)22-15)13-9-10-16(25-3)18(11-13)26-4/h6-11,15H,5,12H2,1-4H3,(H,22,24)/t15-,21-/m1/s1
InChIKeyCJTANDSZEJPAPN-QVKFZJNVSA-N
XLogP3.87
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one with MolForge

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Related Compounds

6-methoxy-9-methyl-10-(3,4,5-trimethoxyphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 22430248
(1R,9R)-10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 41098430
10-(4-fluorophenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 4644426
(9R)-10-(3,5-dimethylphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 171153706
3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-methylbenzamide
CID 134691243
(1S,9R)-6-methoxy-9-methyl-10-(4-propan-2-ylphenyl)-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 86771837
(1R,9S)-4-bromo-10-(3,4-dimethoxyphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
CID 83275590
(1R,9S)-10-(4-bromo-3-methylphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98289740
(1S,9S)-10-(2-ethoxyphenyl)-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 42585697
(1S,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 51025024
(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
3-[(9R)-6-ethoxy-9-methyl-11-oxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-N-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 134691283

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-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)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 11900872) is (1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-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)-6-ethoxy-9-methyl-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)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is CCOc1cccc2c1O[C@]1(C)C[C@H]2NC(=O)N1c1ccc(OC)c(OC)c1.
What is the InChIKey of (1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is CJTANDSZEJPAPN-QVKFZJNVSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-5-27-17-8-6-7-14-15-12-21(2,28-19(14)17)23(20(24)22-15)13-9-10-16(25-3)18(11-13)26-4/h6-11,15H,5,12H2,1-4H3,(H,22,24)/t15-,21-/m1/s1.
What are the key properties of (1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
(1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one has a molecular weight of 384.43 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-10-(3,4-dimethoxyphenyl)-6-ethoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is sourced from PubChem (CID 11900872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).