[(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

C26H37FN2O7 — CID 143730450

About [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

[(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (PubChem CID 143730450) has the molecular formula C26H37FN2O7 and a molecular weight of 508.59 g/mol. Its IUPAC name is [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• PubChem CID: 143730450
• Molecular Formula: C26H37FN2O7
• Molecular Weight: 508.59 g/mol
• Exact Mass: 508.26
• IUPAC Name: [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• SMILES: COC1CC/C=C(\C)C(OC(N)=O)C(OC)CC/C=C(\C)C(=O)Nc2cc(F)c(O)c(c2O)CCC1
• InChI: InChI=1S/C26H37FN2O7/c1-15-8-5-10-17(34-3)11-7-12-18-22(30)19(27)14-20(23(18)31)29-25(32)16(2)9-6-13-21(35-4)24(15)36-26(28)33/h8-9,14,17,21,24,30-31H,5-7,10-13H2,1-4H3,(H2,28,33)(H,29,32)/b15-8+,16-9+
• InChIKey: BPHVNBBAGILWGI-BVXMOGEKSA-N
• XLogP: 4.46
• TPSA: 140.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.59
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (CID 143730450) is [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

What is the SMILES notation for [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is COC1CC/C=C(\C)C(OC(N)=O)C(OC)CC/C=C(\C)C(=O)Nc2cc(F)c(O)c(c2O)CCC1.

What is the InChIKey of [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The InChIKey is BPHVNBBAGILWGI-BVXMOGEKSA-N. The full InChI is InChI=1S/C26H37FN2O7/c1-15-8-5-10-17(34-3)11-7-12-18-22(30)19(27)14-20(23(18)31)29-25(32)16(2)9-6-13-21(35-4)24(15)36-26(28)33/h8-9,14,17,21,24,30-31H,5-7,10-13H2,1-4H3,(H2,28,33)(H,29,32)/b15-8+,16-9+.

What are the key properties of [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

[(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate has a molecular weight of 508.59 g/mol, XLogP of 4.46, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,10E)-20-fluoro-19,22-dihydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is sourced from PubChem (CID 143730450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).