8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C32H40FNO3 — CID 123451166

About 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 123451166) has the molecular formula C32H40FNO3 and a molecular weight of 505.67 g/mol. Its IUPAC name is 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 123451166
• Molecular Formula: C32H40FNO3
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.30
• IUPAC Name: 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1CN(CCCc3ccccc3)CC12C(=O)CF
• InChI: InChI=1S/C32H40FNO3/c1-30-13-12-24(35)15-22(30)10-11-25-26-16-23-19-34(14-6-9-21-7-4-3-5-8-21)20-32(23,28(37)18-33)31(26,2)17-27(36)29(25)30/h3-5,7-8,12-13,15,23,25-27,29,36H,6,9-11,14,16-20H2,1-2H3
• InChIKey: RFTWGPUBFMOVPD-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The IUPAC name of 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 123451166) is 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

What is the SMILES notation for 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The canonical SMILES for 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1CN(CCCc3ccccc3)CC12C(=O)CF.

What is the InChIKey of 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is RFTWGPUBFMOVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FNO3/c1-30-13-12-24(35)15-22(30)10-11-25-26-16-23-19-34(14-6-9-21-7-4-3-5-8-21)20-32(23,28(37)18-33)31(26,2)17-27(36)29(25)30/h3-5,7-8,12-13,15,23,25-27,29,36H,6,9-11,14,16-20H2,1-2H3.

What are the key properties of 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 505.67 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-6-(3-phenylpropyl)-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 123451166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).