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

C19H19ClN2O4 — CID 3237974

IUPAC4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Cl)cc23)cc1OC
InChIInChI=1S/C19H19ClN2O4/c1-19-10-14(13-8-11(20)4-6-15(13)26-19)21-18(23)22(19)12-5-7-16(24-2)17(9-12)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)
InChIKeyCDBZPBXXFHEQSW-UHFFFAOYSA-N
MW374.82 g/mol
LogP4.13
Rot. Bonds3

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

4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (PubChem CID 3237974) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one.

Molecular Properties

Compound Name4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
PubChem CID3237974
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one
SMILESCOc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Cl)cc23)cc1OC
InChIInChI=1S/C19H19ClN2O4/c1-19-10-14(13-8-11(20)4-6-15(13)26-19)21-18(23)22(19)12-5-7-16(24-2)17(9-12)25-3/h4-9,14H,10H2,1-3H3,(H,21,23)
InChIKeyCDBZPBXXFHEQSW-UHFFFAOYSA-N
XLogP4.13
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-10-(3,4-dimethoxyphenyl)-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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The IUPAC name of 4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one (CID 3237974) is 4-chloro-10-(3,4-dimethoxyphenyl)-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 4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The canonical SMILES for 4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one is COc1ccc(N2C(=O)NC3CC2(C)Oc2ccc(Cl)cc23)cc1OC.
What is the InChIKey of 4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
The InChIKey is CDBZPBXXFHEQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-19-10-14(13-8-11(20)4-6-15(13)26-19)21-18(23)22(19)12-5-7-16(24-2)17(9-12)25-3/h4-9,14H,10H2,1-3H3,(H,21,23).
What are the key properties of 4-chloro-10-(3,4-dimethoxyphenyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-11-one?
4-chloro-10-(3,4-dimethoxyphenyl)-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 374.82 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(3,4-dimethoxyphenyl)-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 3237974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).