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

C28H41FN2O5S — CID 142652954

About 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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 142652954) has the molecular formula C28H41FN2O5S and a molecular weight of 536.71 g/mol. Its IUPAC name is 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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: 142652954
• Molecular Formula: C28H41FN2O5S
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.27
• IUPAC Name: 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O
• InChI: InChI=1S/C28H41FN2O5S/c1-7-9-19-25(34)16(2)10-8-11-28(6)23(36-28)13-21(20(29)12-18-15-37-17(3)30-18)31-24(33)14-22(32)27(4,5)26(19)35/h7,12,15-16,19,21-23,25,32,34H,1,8-11,13-14H2,2-6H3,(H,31,33)
• InChIKey: ICOQNVZXPRYCJD-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 112.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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-(2-methyl-1,3-thiazol-4-yl)ethenyl]-7,11-dihydroxy-8,8,12,16-tetramethyl-10-prop-2-enyl-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione (CID 142652954) is 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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)=Cc2csc(C)n2)CC2OC2(C)CCCC(C)C1O.

What is the InChIKey of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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 ICOQNVZXPRYCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FN2O5S/c1-7-9-19-25(34)16(2)10-8-11-28(6)23(36-28)13-21(20(29)12-18-15-37-17(3)30-18)31-24(33)14-22(32)27(4,5)26(19)35/h7,12,15-16,19,21-23,25,32,34H,1,8-11,13-14H2,2-6H3,(H,31,33).

What are the key properties of 3-[1-fluoro-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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 536.71 g/mol, XLogP of 4.51, 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-(2-methyl-1,3-thiazol-4-yl)ethenyl]-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 142652954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).