3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C23H21ClF2N4O — CID 118241209

IUPAC3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OC5CCC(F)(F)CC5)ccc4Cl)n3c2n1
InChIInChI=1S/C23H21ClF2N4O/c1-13-3-6-19-22(28-13)30-20(14(2)29-19)12-27-21(30)17-11-16(4-5-18(17)24)31-15-7-9-23(25,26)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyWAEJROVXJMKRCA-UHFFFAOYSA-N
MW442.90 g/mol
LogP6.17
Rot. Bonds3

About 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118241209) has the molecular formula C23H21ClF2N4O and a molecular weight of 442.90 g/mol. Its IUPAC name is 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241209
Molecular FormulaC23H21ClF2N4O
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC Name3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1ccc2nc(C)c3cnc(-c4cc(OC5CCC(F)(F)CC5)ccc4Cl)n3c2n1
InChIInChI=1S/C23H21ClF2N4O/c1-13-3-6-19-22(28-13)30-20(14(2)29-19)12-27-21(30)17-11-16(4-5-18(17)24)31-15-7-9-23(25,26)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3
InChIKeyWAEJROVXJMKRCA-UHFFFAOYSA-N
XLogP6.17
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241209) is 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1ccc2nc(C)c3cnc(-c4cc(OC5CCC(F)(F)CC5)ccc4Cl)n3c2n1.
What is the InChIKey of 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is WAEJROVXJMKRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O/c1-13-3-6-19-22(28-13)30-20(14(2)29-19)12-27-21(30)17-11-16(4-5-18(17)24)31-15-7-9-23(25,26)10-8-15/h3-6,11-12,15H,7-10H2,1-2H3.
What are the key properties of 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 442.90 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118241209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).