(1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane

C22H23F2N3O2 — CID 171806201

About (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane

(1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane (PubChem CID 171806201) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane.

Molecular Properties

• Compound Name: (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
• PubChem CID: 171806201
• Molecular Formula: C22H23F2N3O2
• Molecular Weight: 399.44 g/mol
• Exact Mass: 399.18
• IUPAC Name: (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane
• SMILES: CC.Cc1ccc2nc3n(c2c1)[C@@H]1CC3N(C)C(=O)c2cccc(OC(F)F)c21
• InChI: InChI=1S/C20H17F2N3O2.C2H6/c1-10-6-7-12-13(8-10)25-14-9-15(18(25)23-12)24(2)19(26)11-4-3-5-16(17(11)14)27-20(21)22;1-2/h3-8,14-15,20H,9H2,1-2H3;1-2H3/t14-,15?;/m1./s1
• InChIKey: MXKNYHSRUFZFAI-FUISWZMFSA-N
• XLogP: 5.09
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.44
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane?

The IUPAC name of (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane (CID 171806201) is (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane.

What is the SMILES notation for (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane?

The canonical SMILES for (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane is CC.Cc1ccc2nc3n(c2c1)[C@@H]1CC3N(C)C(=O)c2cccc(OC(F)F)c21.

What is the InChIKey of (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane?

The InChIKey is MXKNYHSRUFZFAI-FUISWZMFSA-N. The full InChI is InChI=1S/C20H17F2N3O2.C2H6/c1-10-6-7-12-13(8-10)25-14-9-15(18(25)23-12)24(2)19(26)11-4-3-5-16(17(11)14)27-20(21)22;1-2/h3-8,14-15,20H,9H2,1-2H3;1-2H3/t14-,15?;/m1./s1.

What are the key properties of (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane?

(1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane has a molecular weight of 399.44 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-18-(difluoromethoxy)-5,12-dimethyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one;ethane is sourced from PubChem (CID 171806201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).