1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone

C37H49ClFNO3 — CID 4251838

About 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone

1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone (PubChem CID 4251838) has the molecular formula C37H49ClFNO3 and a molecular weight of 610.25 g/mol. Its IUPAC name is 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone
• PubChem CID: 4251838
• Molecular Formula: C37H49ClFNO3
• Molecular Weight: 610.25 g/mol
• Exact Mass: 609.34
• IUPAC Name: 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN2CCCCCCC2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1
• InChI: InChI=1S/C37H49ClFNO3/c1-26-10-9-18-36(2)32(17-19-37(36,43)25-40-20-6-4-3-5-7-21-40)29-16-14-27(22-28(41)15-13-26)23-30(29)35(42)24-31-33(38)11-8-12-34(31)39/h8,10-12,14,16,23,28,32,41,43H,3-7,9,13,15,17-22,24-25H2,1-2H3
• InChIKey: WKXGMCDCRZNZMQ-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.25
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone?

The IUPAC name of 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone (CID 4251838) is 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone.

What is the SMILES notation for 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone?

The canonical SMILES for 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone is CC1=CCCC2(C)C(CCC2(O)CN2CCCCCCC2)c2ccc(cc2C(=O)Cc2c(F)cccc2Cl)CC(O)CC1.

What is the InChIKey of 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone?

The InChIKey is WKXGMCDCRZNZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClFNO3/c1-26-10-9-18-36(2)32(17-19-37(36,43)25-40-20-6-4-3-5-7-21-40)29-16-14-27(22-28(41)15-13-26)23-30(29)35(42)24-31-33(38)11-8-12-34(31)39/h8,10-12,14,16,23,28,32,41,43H,3-7,9,13,15,17-22,24-25H2,1-2H3.

What are the key properties of 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone?

1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone has a molecular weight of 610.25 g/mol, XLogP of 8.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]-2-(2-chloro-6-fluorophenyl)ethanone is sourced from PubChem (CID 4251838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).