3-(2,5-dichlorophenyl)-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

C18H11Cl2N5O — CID 42629826

IUPAC3-(2,5-dichlorophenyl)-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(-c4cc(Cl)ccc4Cl)n3c2n1
InChIInChI=1S/C18H11Cl2N5O/c1-9-16-14(8-21)23-13-5-6-15(26-2)24-18(13)25(16)17(22-9)11-7-10(19)3-4-12(11)20/h3-7H,1-2H3
InChIKeyIKYLQHVXAXEUNZ-UHFFFAOYSA-N
MW384.23 g/mol
LogP4.44
Rot. Bonds2

About 3-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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 42629826) has the molecular formula C18H11Cl2N5O and a molecular weight of 384.23 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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 CID42629826
Molecular FormulaC18H11Cl2N5O
Molecular Weight384.23 g/mol
Exact Mass383.03
IUPAC Name3-(2,5-dichlorophenyl)-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(-c4cc(Cl)ccc4Cl)n3c2n1
InChIInChI=1S/C18H11Cl2N5O/c1-9-16-14(8-21)23-13-5-6-15(26-2)24-18(13)25(16)17(22-9)11-7-10(19)3-4-12(11)20/h3-7H,1-2H3
InChIKeyIKYLQHVXAXEUNZ-UHFFFAOYSA-N
XLogP4.44
TPSA76.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(2,5-dichlorophenyl)-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

3-(2,5-dichlorophenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 59321218
12-methoxy-5-methyl-3-propan-2-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene-7-carbonitrile
CID 143812435
3-(4-chloro-2-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629470
3-ethyl-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 24805200
3-(2-chloro-4-fluorophenyl)-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648496
3-(2-chloro-5-fluorophenyl)-12-methoxy-7-methyl-5-(trifluoromethyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648584
12-methoxy-5,7-dimethyl-3-(4-methylthiophen-3-yl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629948
7-chloro-12-methoxy-3,5-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 46831367
3-bromo-12-methoxy-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 56648403
12-methoxy-5,7-dimethyl-3-(3-methylphenyl)-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42630307
12-methoxy-3-(4-methoxy-3-pyridinyl)-5,7-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629700
12-methoxy-5,7-dimethyl-3-pyridin-4-yl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 42629579

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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 42629826) is 3-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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(-c4cc(Cl)ccc4Cl)n3c2n1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-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 IKYLQHVXAXEUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2N5O/c1-9-16-14(8-21)23-13-5-6-15(26-2)24-18(13)25(16)17(22-9)11-7-10(19)3-4-12(11)20/h3-7H,1-2H3.
What are the key properties of 3-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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 384.23 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-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 42629826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).