[(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

C27H39FN2O5 — CID 143574367

About [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate

[(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (PubChem CID 143574367) has the molecular formula C27H39FN2O5 and a molecular weight of 490.62 g/mol. Its IUPAC name is [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate.

Molecular Properties

• Compound Name: [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• PubChem CID: 143574367
• Molecular Formula: C27H39FN2O5
• Molecular Weight: 490.62 g/mol
• Exact Mass: 490.28
• IUPAC Name: [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
• SMILES: CO[C@H]1CC[C@@H](O)c2cc(F)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C1
• InChI: InChI=1S/C27H39FN2O5/c1-16-11-19(4)25(35-27(29)33)17(2)7-6-8-18(3)26(32)30-22-14-20(13-21(28)15-22)24(31)10-9-23(12-16)34-5/h8,11,13-17,23-25,31H,6-7,9-10,12H2,1-5H3,(H2,29,33)(H,30,32)/b18-8+,19-11+/t16-,17-,23-,24+,25+/m0/s1
• InChIKey: IGWFDDYLPUTDIC-XCBLAKFFSA-N
• XLogP: 5.41
• TPSA: 110.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.62
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
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 [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The IUPAC name of [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate (CID 143574367) is [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-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,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The canonical SMILES for [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is CO[C@H]1CC[C@@H](O)c2cc(F)cc(c2)NC(=O)/C(C)=C/CC[C@H](C)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C1.

What is the InChIKey of [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

The InChIKey is IGWFDDYLPUTDIC-XCBLAKFFSA-N. The full InChI is InChI=1S/C27H39FN2O5/c1-16-11-19(4)25(35-27(29)33)17(2)7-6-8-18(3)26(32)30-22-14-20(13-21(28)15-22)24(31)10-9-23(12-16)34-5/h8,11,13-17,23-25,31H,6-7,9-10,12H2,1-5H3,(H2,29,33)(H,30,32)/b18-8+,19-11+/t16-,17-,23-,24+,25+/m0/s1.

What are the key properties of [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate?

[(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate has a molecular weight of 490.62 g/mol, XLogP of 5.41, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8S,9R,10E,12R,14S,17R)-20-fluoro-17-hydroxy-14-methoxy-4,8,10,12-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate is sourced from PubChem (CID 143574367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).