[3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate

C28H27FN2O8S — CID 58938199

About [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate

[3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate (PubChem CID 58938199) has the molecular formula C28H27FN2O8S and a molecular weight of 570.60 g/mol. Its IUPAC name is [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
• PubChem CID: 58938199
• Molecular Formula: C28H27FN2O8S
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.15
• IUPAC Name: [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cc(F)cc(CO[N+](=O)[O-])c1)CC2
• InChI: InChI=1S/C28H27FN2O8S/c1-36-23-12-16-5-7-21(30-28(33)17-9-15(10-18(29)11-17)14-39-31(34)35)20-13-22(32)24(40-4)8-6-19(20)25(16)27(38-3)26(23)37-2/h6,8-13,21H,5,7,14H2,1-4H3,(H,30,33)/t21-/m0/s1
• InChIKey: UDIGMUFTOWPLEG-NRFANRHFSA-N
• XLogP: 4.73
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

The IUPAC name of [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate (CID 58938199) is [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate.

What is the SMILES notation for [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

The canonical SMILES for [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cc(F)cc(CO[N+](=O)[O-])c1)CC2.

What is the InChIKey of [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

The InChIKey is UDIGMUFTOWPLEG-NRFANRHFSA-N. The full InChI is InChI=1S/C28H27FN2O8S/c1-36-23-12-16-5-7-21(30-28(33)17-9-15(10-18(29)11-17)14-39-31(34)35)20-13-22(32)24(40-4)8-6-19(20)25(16)27(38-3)26(23)37-2/h6,8-13,21H,5,7,14H2,1-4H3,(H,30,33)/t21-/m0/s1.

What are the key properties of [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

[3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate has a molecular weight of 570.60 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-5-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 58938199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).