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

C26H37FN2O6 — CID 143730382

IUPAC[(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
SMILESCOC1CC/C=C(\C)C(OC(N)=O)C(OC)CC/C=C(\C)C(=O)Nc2ccc(O)c(c2F)CCC1
InChIInChI=1S/C26H37FN2O6/c1-16-8-5-10-18(33-3)11-7-12-19-21(30)15-14-20(23(19)27)29-25(31)17(2)9-6-13-22(34-4)24(16)35-26(28)32/h8-9,14-15,18,22,24,30H,5-7,10-13H2,1-4H3,(H2,28,32)(H,29,31)/b16-8+,17-9+
InChIKeyAZOPAIFCBJUIDU-GONBZBRSSA-N
MW492.59 g/mol
LogP4.75
Rot. Bonds3

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

[(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (PubChem CID 143730382) has the molecular formula C26H37FN2O6 and a molecular weight of 492.59 g/mol. Its IUPAC name is [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.

Molecular Properties

Compound Name[(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
PubChem CID143730382
Molecular FormulaC26H37FN2O6
Molecular Weight492.59 g/mol
Exact Mass492.26
IUPAC Name[(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
SMILESCOC1CC/C=C(\C)C(OC(N)=O)C(OC)CC/C=C(\C)C(=O)Nc2ccc(O)c(c2F)CCC1
InChIInChI=1S/C26H37FN2O6/c1-16-8-5-10-18(33-3)11-7-12-19-21(30)15-14-20(23(19)27)29-25(31)17(2)9-6-13-22(34-4)24(16)35-26(28)32/h8-9,14-15,18,22,24,30H,5-7,10-13H2,1-4H3,(H2,28,32)(H,29,31)/b16-8+,17-9+
InChIKeyAZOPAIFCBJUIDU-GONBZBRSSA-N
XLogP4.75
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.59
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

[(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
[(4E,10E,14S)-19-[2-(dimethylamino)ethylamino]-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18-tetraen-9-yl] carbamate
CID 143651288
[(4E,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 24985334
[(4E,8S,9S,10E,12S,13R,14S,16R)-20-fluoro-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 24985511
[(8S,9S,12S,13R,14S)-13,20,22-trihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,16,18(22),19-hexaen-9-yl] carbamate
CID 91525534
[(4E,10Z)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 25008955
[(8S,9S,12S,13R,14S,16R)-13,19-dihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 91617211
[(4E,6Z,8S,10E,14S)-19-amino-8,14-dimethoxy-4,10-dimethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
CID 143693741
[(4E,8S,9S,10E,12S,13R,14Z,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,14,18(22),19-hexaen-9-yl] carbamate
CID 53327756
[(4E,8S,9S,10E,12S,13R,14S,16S,17R)-13,17,20-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-(trifluoromethyl)-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 24985162
[(9S,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
CID 91006511
[(4E,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(21),4,10,18(22),19-pentaen-9-yl] carbamate
CID 24795078

Frequently Asked Questions

What is the IUPAC name of [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?
The IUPAC name of [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate (CID 143730382) is [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate.
What is the SMILES notation for [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?
The canonical SMILES for [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is COC1CC/C=C(\C)C(OC(N)=O)C(OC)CC/C=C(\C)C(=O)Nc2ccc(O)c(c2F)CCC1.
What is the InChIKey of [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?
The InChIKey is AZOPAIFCBJUIDU-GONBZBRSSA-N. The full InChI is InChI=1S/C26H37FN2O6/c1-16-8-5-10-18(33-3)11-7-12-19-21(30)15-14-20(23(19)27)29-25(31)17(2)9-6-13-22(34-4)24(16)35-26(28)32/h8-9,14-15,18,22,24,30H,5-7,10-13H2,1-4H3,(H2,28,32)(H,29,31)/b16-8+,17-9+.
What are the key properties of [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate?
[(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate has a molecular weight of 492.59 g/mol, XLogP of 4.75, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,10E)-22-fluoro-19-hydroxy-8,14-dimethoxy-4,10-dimethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate is sourced from PubChem (CID 143730382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).