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

C29H41FN2O5 — CID 142652913

About 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-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-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (PubChem CID 142652913) has the molecular formula C29H41FN2O5 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-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-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• PubChem CID: 142652913
• Molecular Formula: C29H41FN2O5
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
• SMILES: C=CCC1C(=O)C(C)(C)C(O)CC(=O)NC(C(F)=Cc2ccccn2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C29H41FN2O5/c1-6-10-20-26(35)18(2)11-9-13-29(5)24(37-29)16-22(21(30)15-19-12-7-8-14-31-19)32-25(34)17-23(33)28(3,4)27(20)36/h6-8,12,14-15,18,20,22-24,26,33,35H,1,9-11,13,16-17H2,2-5H3,(H,32,34)
• InChIKey: NSZDKGUNLHDOGF-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enyl-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-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 142652913) is 3-(1-fluoro-2-pyridin-2-ylethenyl)-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is C=CCC1C(=O)C(C)(C)C(O)CC(=O)NC(C(F)=Cc2ccccn2)CC2OC2(C)CCCC(C)C1O.

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

The InChIKey is NSZDKGUNLHDOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FN2O5/c1-6-10-20-26(35)18(2)11-9-13-29(5)24(37-29)16-22(21(30)15-19-12-7-8-14-31-19)32-25(34)17-23(33)28(3,4)27(20)36/h6-8,12,14-15,18,20,22-24,26,33,35H,1,9-11,13,16-17H2,2-5H3,(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-prop-2-enyl-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-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione has a molecular weight of 516.65 g/mol, XLogP of 4.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione is sourced from PubChem (CID 142652913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).