14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

C39H52Cl2F2N14O2 — CID 158361940

About 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene

14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (PubChem CID 158361940) has the molecular formula C39H52Cl2F2N14O2 and a molecular weight of 857.84 g/mol. Its IUPAC name is 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

Molecular Properties

• Compound Name: 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
• PubChem CID: 158361940
• Molecular Formula: C39H52Cl2F2N14O2
• Molecular Weight: 857.84 g/mol
• Exact Mass: 856.37
• IUPAC Name: 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene
• SMILES: Cc1c2c(nn1C1CCN(C3CCC3)CC1(F)F)OCCCNc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CN(C3CCC3)C1)OCCC(C)Nc1nc(ncc1Cl)N2
• InChI: InChI=1S/C20H26ClF2N7O.C19H26ClN7O/c1-12-16-18(31-9-3-7-24-17-14(21)10-25-19(26-16)27-17)28-30(12)15-6-8-29(11-20(15,22)23)13-4-2-5-13;1-11-6-7-28-18-16(23-19-21-8-15(20)17(22-11)24-19)12(2)27(25-18)14-9-26(10-14)13-4-3-5-13/h10,13,15H,2-9,11H2,1H3,(H2,24,25,26,27);8,11,13-14H,3-7,9-10H2,1-2H3,(H2,21,22,23,24)
• InChIKey: GTOSWUIAHKSNQJ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 160.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.84
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?

The IUPAC name of 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene (CID 158361940) is 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene.

What is the SMILES notation for 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?

The canonical SMILES for 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is Cc1c2c(nn1C1CCN(C3CCC3)CC1(F)F)OCCCNc1nc(ncc1Cl)N2.Cc1c2c(nn1C1CN(C3CCC3)C1)OCCC(C)Nc1nc(ncc1Cl)N2.

What is the InChIKey of 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?

The InChIKey is GTOSWUIAHKSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClF2N7O.C19H26ClN7O/c1-12-16-18(31-9-3-7-24-17-14(21)10-25-19(26-16)27-17)28-30(12)15-6-8-29(11-20(15,22)23)13-4-2-5-13;1-11-6-7-28-18-16(23-19-21-8-15(20)17(22-11)24-19)12(2)27(25-18)14-9-26(10-14)13-4-3-5-13/h10,13,15H,2-9,11H2,1H3,(H2,24,25,26,27);8,11,13-14H,3-7,9-10H2,1-2H3,(H2,21,22,23,24).

What are the key properties of 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene?

14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene has a molecular weight of 857.84 g/mol, XLogP of 7.38, 4 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 14-chloro-5-(1-cyclobutylazetidin-3-yl)-4,11-dimethyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene;14-chloro-5-(1-cyclobutyl-3,3-difluoropiperidin-4-yl)-4-methyl-8-oxa-2,5,6,12,16,17-hexazatricyclo[11.3.1.03,7]heptadeca-1(16),3,6,13(17),14-pentaene is sourced from PubChem (CID 158361940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).