10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

C24H18ClF2NO3 — CID 145318880

About 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol

10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (PubChem CID 145318880) has the molecular formula C24H18ClF2NO3 and a molecular weight of 441.86 g/mol. Its IUPAC name is 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.

Molecular Properties

• Compound Name: 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
• PubChem CID: 145318880
• Molecular Formula: C24H18ClF2NO3
• Molecular Weight: 441.86 g/mol
• Exact Mass: 441.09
• IUPAC Name: 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol
• SMILES: COc1nc(Cl)cc2c1C1(O)CCC(c3c#cccc3)C1(c1ccc(C(F)F)cc1)O2
• InChI: InChI=1S/C24H18ClF2NO3/c1-30-22-20-18(13-19(25)28-22)31-24(16-9-7-15(8-10-16)21(26)27)17(11-12-23(20,24)29)14-5-3-2-4-6-14/h2-3,5,7-10,13,17,21,29H,11-12H2,1H3
• InChIKey: APERYZOTBUACKM-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 51.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.86
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?

The IUPAC name of 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol (CID 145318880) is 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol.

What is the SMILES notation for 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?

The canonical SMILES for 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is COc1nc(Cl)cc2c1C1(O)CCC(c3c#cccc3)C1(c1ccc(C(F)F)cc1)O2.

What is the InChIKey of 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?

The InChIKey is APERYZOTBUACKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF2NO3/c1-30-22-20-18(13-19(25)28-22)31-24(16-9-7-15(8-10-16)21(26)27)17(11-12-23(20,24)29)14-5-3-2-4-6-14/h2-3,5,7-10,13,17,21,29H,11-12H2,1H3.

What are the key properties of 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol?

10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol has a molecular weight of 441.86 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-chloro-5-cyclohexa-1,3-dien-5-yn-1-yl-6-[4-(difluoromethyl)phenyl]-12-methoxy-7-oxa-11-azatricyclo[6.4.0.02,6]dodeca-1(12),8,10-trien-2-ol is sourced from PubChem (CID 145318880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).