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-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol

C62H57Cl3F2N12O5 — CID 159880339

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-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol

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-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol (PubChem CID 159880339) has the molecular formula C62H57Cl3F2N12O5 and a molecular weight of 1194.57 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;3-[2-chloro-5-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol.

Molecular Properties

• Compound Name: 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-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol
• PubChem CID: 159880339
• Molecular Formula: C62H57Cl3F2N12O5
• Molecular Weight: 1194.57 g/mol
• Exact Mass: 1192.36
• IUPAC Name: 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-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol
• SMILES: COCCCOc1ccc(Cl)c(-c2ncc3c(C)nc4ccc(C)nc4n23)c1.Cc1ccc2nc(C)c3cnc(-c4cc(OC5CCC(F)(F)CC5)ccc4Cl)n3c2n1.Cc1nc2cccnc2n2c(-c3cc(OCCO)ccc3Cl)ncc12
• InChI: InChI=1S/C23H21ClF2N4O.C21H21ClN4O2.C18H15ClN4O2/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;1-13-5-8-18-21(24-13)26-19(14(2)25-18)12-23-20(26)16-11-15(6-7-17(16)22)28-10-4-9-27-3;1-11-16-10-21-17(23(16)18-15(22-11)3-2-6-20-18)13-9-12(25-8-7-24)4-5-14(13)19/h3-6,11-12,15H,7-10H2,1-2H3;5-8,11-12H,4,9-10H2,1-3H3;2-6,9-10,24H,7-8H2,1H3
• InChIKey: NTLDUWHETYXMPD-UHFFFAOYSA-N
• XLogP: 14.08
• TPSA: 186.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1194.57
LogP ≤ 5	14.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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;3-[2-chloro-5-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol?

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;3-[2-chloro-5-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol (CID 159880339) 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;3-[2-chloro-5-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol.

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;3-[2-chloro-5-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol?

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;3-[2-chloro-5-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol is COCCCOc1ccc(Cl)c(-c2ncc3c(C)nc4ccc(C)nc4n23)c1.Cc1ccc2nc(C)c3cnc(-c4cc(OC5CCC(F)(F)CC5)ccc4Cl)n3c2n1.Cc1nc2cccnc2n2c(-c3cc(OCCO)ccc3Cl)ncc12.

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;3-[2-chloro-5-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol?

The InChIKey is NTLDUWHETYXMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2N4O.C21H21ClN4O2.C18H15ClN4O2/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;1-13-5-8-18-21(24-13)26-19(14(2)25-18)12-23-20(26)16-11-15(6-7-17(16)22)28-10-4-9-27-3;1-11-16-10-21-17(23(16)18-15(22-11)3-2-6-20-18)13-9-12(25-8-7-24)4-5-14(13)19/h3-6,11-12,15H,7-10H2,1-2H3;5-8,11-12H,4,9-10H2,1-3H3;2-6,9-10,24H,7-8H2,1H3.

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-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol?

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-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol has a molecular weight of 1194.57 g/mol, XLogP of 14.08, 13 rotatable bonds, 1 hydrogen bond donors, and 17 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;3-[2-chloro-5-(3-methoxypropoxy)phenyl]-7,12-dimethyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene;2-[4-chloro-3-(7-methyl-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaen-3-yl)phenoxy]ethanol is sourced from PubChem (CID 159880339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).