1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone

C28H39F2NO4 — CID 123858670

About 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone

1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone (PubChem CID 123858670) has the molecular formula C28H39F2NO4 and a molecular weight of 491.62 g/mol. Its IUPAC name is 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone
• PubChem CID: 123858670
• Molecular Formula: C28H39F2NO4
• Molecular Weight: 491.62 g/mol
• Exact Mass: 491.28
• IUPAC Name: 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone
• SMILES: CC12C=CCC=C1C(F)CC1C3CC4CN(C5CCCCC5)OC4(C(=O)CO)C3(C)CC(O)C12F
• InChI: InChI=1S/C28H39F2NO4/c1-25-11-7-6-10-19(25)22(29)13-21-20-12-17-15-31(18-8-4-3-5-9-18)35-28(17,24(34)16-32)26(20,2)14-23(33)27(21,25)30/h7,10-11,17-18,20-23,32-33H,3-6,8-9,12-16H2,1-2H3
• InChIKey: DVCWCARKIJASKJ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.62
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone?

The IUPAC name of 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone (CID 123858670) is 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone.

What is the SMILES notation for 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone?

The canonical SMILES for 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone is CC12C=CCC=C1C(F)CC1C3CC4CN(C5CCCCC5)OC4(C(=O)CO)C3(C)CC(O)C12F.

What is the InChIKey of 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone?

The InChIKey is DVCWCARKIJASKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2NO4/c1-25-11-7-6-10-19(25)22(29)13-21-20-12-17-15-31(18-8-4-3-5-9-18)35-28(17,24(34)16-32)26(20,2)14-23(33)27(21,25)30/h7,10-11,17-18,20-23,32-33H,3-6,8-9,12-16H2,1-2H3.

What are the key properties of 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone?

1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone has a molecular weight of 491.62 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-cyclohexyl-12,19-difluoro-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl)-2-hydroxyethanone is sourced from PubChem (CID 123858670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).