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

C22H19ClF2N4O — CID 118241204

IUPAC3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2cccnc2n2c(-c3cc(OC4CCC(F)(F)CC4)ccc3Cl)ncc12
InChIInChI=1S/C22H19ClF2N4O/c1-13-19-12-27-20(29(19)21-18(28-13)3-2-10-26-21)16-11-15(4-5-17(16)23)30-14-6-8-22(24,25)9-7-14/h2-5,10-12,14H,6-9H2,1H3
InChIKeyPJTSUXAURKFBOK-UHFFFAOYSA-N
MW428.87 g/mol
LogP5.86
Rot. Bonds3

About 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7-methyl-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-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 118241204) has the molecular formula C22H19ClF2N4O and a molecular weight of 428.87 g/mol. Its IUPAC name is 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7-methyl-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-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID118241204
Molecular FormulaC22H19ClF2N4O
Molecular Weight428.87 g/mol
Exact Mass428.12
IUPAC Name3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCc1nc2cccnc2n2c(-c3cc(OC4CCC(F)(F)CC4)ccc3Cl)ncc12
InChIInChI=1S/C22H19ClF2N4O/c1-13-19-12-27-20(29(19)21-18(28-13)3-2-10-26-21)16-11-15(4-5-17(16)23)30-14-6-8-22(24,25)9-7-14/h2-5,10-12,14H,6-9H2,1H3
InChIKeyPJTSUXAURKFBOK-UHFFFAOYSA-N
XLogP5.86
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.87
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7-methyl-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-methyl-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-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 118241204) is 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7-methyl-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-methyl-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-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is Cc1nc2cccnc2n2c(-c3cc(OC4CCC(F)(F)CC4)ccc3Cl)ncc12.
What is the InChIKey of 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is PJTSUXAURKFBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O/c1-13-19-12-27-20(29(19)21-18(28-13)3-2-10-26-21)16-11-15(4-5-17(16)23)30-14-6-8-22(24,25)9-7-14/h2-5,10-12,14H,6-9H2,1H3.
What are the key properties of 3-[2-chloro-5-(4,4-difluorocyclohexyl)oxyphenyl]-7-methyl-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-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 428.87 g/mol, XLogP of 5.86, 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-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 118241204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).