3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

C29H41FN2O6 — CID 142652970

About 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione

3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142652970) has the molecular formula C29H41FN2O6 and a molecular weight of 532.65 g/mol. Its IUPAC name is 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

Molecular Properties

• Compound Name: 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142652970
• Molecular Formula: C29H41FN2O6
• Molecular Weight: 532.65 g/mol
• Exact Mass: 532.29
• IUPAC Name: 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: CC1CCCC2(C)OC2CC(C(F)=Cc2ccccn2)NC(=O)CC(O)C(C)(C)C(=O)C(CC2CO2)C1O
• InChI: InChI=1S/C29H41FN2O6/c1-17-8-7-10-29(4)24(38-29)14-22(21(30)12-18-9-5-6-11-31-18)32-25(34)15-23(33)28(2,3)27(36)20(26(17)35)13-19-16-37-19/h5-6,9,11-12,17,19-20,22-24,26,33,35H,7-8,10,13-16H2,1-4H3,(H,32,34)
• InChIKey: AUHZUQRAZMJMEN-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 124.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.65
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The IUPAC name of 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 142652970) is 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione.

What is the SMILES notation for 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The canonical SMILES for 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is CC1CCCC2(C)OC2CC(C(F)=Cc2ccccn2)NC(=O)CC(O)C(C)(C)C(=O)C(CC2CO2)C1O.

What is the InChIKey of 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

The InChIKey is AUHZUQRAZMJMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN2O6/c1-17-8-7-10-29(4)24(38-29)14-22(21(30)12-18-9-5-6-11-31-18)32-25(34)15-23(33)28(2,3)27(36)20(26(17)35)13-19-16-37-19/h5-6,9,11-12,17,19-20,22-24,26,33,35H,7-8,10,13-16H2,1-4H3,(H,32,34).

What are the key properties of 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione?

3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 532.65 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-(oxiran-2-ylmethyl)-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142652970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).