3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile

C18H12ClN5O — CID 42630796

IUPAC3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
SMILESCOc1ccc2nc(C#N)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIInChI=1S/C18H12ClN5O/c1-10-16-14(9-20)22-13-7-8-15(25-2)23-18(13)24(16)17(21-10)11-5-3-4-6-12(11)19/h3-8H,1-2H3
InChIKeyFUIPSYTUCLZFMN-UHFFFAOYSA-N
MW349.78 g/mol
LogP3.79
Rot. Bonds2

About 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile

3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile (PubChem CID 42630796) has the molecular formula C18H12ClN5O and a molecular weight of 349.78 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
PubChem CID42630796
Molecular FormulaC18H12ClN5O
Molecular Weight349.78 g/mol
Exact Mass349.07
IUPAC Name3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
SMILESCOc1ccc2nc(C#N)c3c(C)nc(-c4ccccc4Cl)n3c2n1
InChIInChI=1S/C18H12ClN5O/c1-10-16-14(9-20)22-13-7-8-15(25-2)23-18(13)24(16)17(21-10)11-5-3-4-6-12(11)19/h3-8H,1-2H3
InChIKeyFUIPSYTUCLZFMN-UHFFFAOYSA-N
XLogP3.79
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile with MolForge

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Related Compounds

12-Methoxy-5-methyl-3-propyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 24805199
N-(2-chloro-6-methylphenyl)-12-methoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-7-amine
CID 11233080
3,4-Dimethyl-8-methoxy-1-pentyl-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24802721
1-Cyclohexyl-3,4-dimethyl-8-methoxy-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 24802722
9-(2,5-Dichlorophenyl)-2-methoxy-6-methyl-7-(trifluoromethyl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42629822
9-(2,5-Dichlorophenyl)-2-methoxy-6,7-dimethylimidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42629827
2-Methoxy-6,7-dimethyl-9-(2-methylphenyl)imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42629945
2-Methoxy-6,7-dimethyl-9-[2-(trifluoromethyl)phenyl]imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42630063
2-Methoxy-9-(2-methoxyphenyl)-6,7-dimethylimidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42630064
2-Methoxy-6,7-dimethyl-9-[2-(trifluoromethoxy)phenyl]imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42630065
4-Cyano-1-cyclohexyl-8-methoxy-3-methyl-imidazo[1,5-a]pyrido-[3,2-e]pyrazine
CID 42630684
1-Benzyl-3,4-dimethyl-8-methoxy-imidazo[1,5-a]pyrido[3,2-e]pyrazine
CID 42630799

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The IUPAC name of 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile (CID 42630796) is 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The canonical SMILES for 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile is COc1ccc2nc(C#N)c3c(C)nc(-c4ccccc4Cl)n3c2n1.
What is the InChIKey of 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
The InChIKey is FUIPSYTUCLZFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O/c1-10-16-14(9-20)22-13-7-8-15(25-2)23-18(13)24(16)17(21-10)11-5-3-4-6-12(11)19/h3-8H,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile?
3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile has a molecular weight of 349.78 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-12-methoxy-5-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile is sourced from PubChem (CID 42630796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).