11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C23H18ClN5O2 — CID 29139968

IUPAC11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n(-c4ccccc4Cl)ccc32)c1-c1ccc(OC)cc1
InChIInChI=1S/C23H18ClN5O2/c1-3-17-20(14-8-10-15(31-2)11-9-14)22-26-25-21-19(29(22)27-17)12-13-28(23(21)30)18-7-5-4-6-16(18)24/h4-13H,3H2,1-2H3
InChIKeyWABXNTPBKFBFPA-UHFFFAOYSA-N
MW431.88 g/mol
LogP4.32
Rot. Bonds4

About 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 29139968) has the molecular formula C23H18ClN5O2 and a molecular weight of 431.88 g/mol. Its IUPAC name is 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID29139968
Molecular FormulaC23H18ClN5O2
Molecular Weight431.88 g/mol
Exact Mass431.11
IUPAC Name11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCCc1nn2c(nnc3c(=O)n(-c4ccccc4Cl)ccc32)c1-c1ccc(OC)cc1
InChIInChI=1S/C23H18ClN5O2/c1-3-17-20(14-8-10-15(31-2)11-9-14)22-26-25-21-19(29(22)27-17)12-13-28(23(21)30)18-7-5-4-6-16(18)24/h4-13H,3H2,1-2H3
InChIKeyWABXNTPBKFBFPA-UHFFFAOYSA-N
XLogP4.32
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Related Compounds

4-ethyl-5-(4-methoxyphenyl)-11-[3-(trifluoromethoxy)phenyl]-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 29139115
2-(4-ethyl-10-oxo-5-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)benzonitrile
CID 25252136
4-ethyl-11-(2-fluorophenyl)-5-(4-methoxyphenyl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25239736
5-(3-chlorophenyl)-4-ethyl-11-pyridin-4-yl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469374
11-(3-fluorophenyl)-5-(4-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469409
5-(3-chlorophenyl)-11-(2-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25252325
5-(3-chlorophenyl)-4-ethyl-11-(1,3-thiazol-2-yl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 30469377
5-(4-bromophenyl)-11-(3-methoxyphenyl)-4-methyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 39343394
5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 124908039
4-ethyl-5-(4-methoxyphenyl)-11-(1,3-thiazol-2-yl)-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 42582676
N-[5-(4-chlorophenyl)-4-ethyl-10-oxo-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 66507105
5-(4-bromophenyl)-4-methyl-11-phenyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 39347254

Frequently Asked Questions

What is the IUPAC name of 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 29139968) is 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is CCc1nn2c(nnc3c(=O)n(-c4ccccc4Cl)ccc32)c1-c1ccc(OC)cc1.
What is the InChIKey of 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is WABXNTPBKFBFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2/c1-3-17-20(14-8-10-15(31-2)11-9-14)22-26-25-21-19(29(22)27-17)12-13-28(23(21)30)18-7-5-4-6-16(18)24/h4-13H,3H2,1-2H3.
What are the key properties of 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 431.88 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-chlorophenyl)-4-ethyl-5-(4-methoxyphenyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 29139968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).