3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide

C28H29FN2O8S — CID 89133412

About 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide

3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (PubChem CID 89133412) has the molecular formula C28H29FN2O8S and a molecular weight of 572.61 g/mol. Its IUPAC name is 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
• PubChem CID: 89133412
• Molecular Formula: C28H29FN2O8S
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.16
• IUPAC Name: 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc(CON(O)O)c1F)CC2
• InChI: InChI=1S/C28H29FN2O8S/c1-36-22-12-15-8-10-20(30-28(33)18-7-5-6-16(25(18)29)14-39-31(34)35)19-13-21(32)23(40-4)11-9-17(19)24(15)27(38-3)26(22)37-2/h5-7,9,11-13,20,34-35H,8,10,14H2,1-4H3,(H,30,33)/t20-/m0/s1
• InChIKey: WNLCZFZHVKIENX-FQEVSTJZSA-N
• XLogP: 4.53
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (CID 89133412) is 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide.

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

The canonical SMILES for 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc(CON(O)O)c1F)CC2.

What is the InChIKey of 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?

The InChIKey is WNLCZFZHVKIENX-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29FN2O8S/c1-36-22-12-15-8-10-20(30-28(33)18-7-5-6-16(25(18)29)14-39-31(34)35)19-13-21(32)23(40-4)11-9-17(19)24(15)27(38-3)26(22)37-2/h5-7,9,11-13,20,34-35H,8,10,14H2,1-4H3,(H,30,33)/t20-/m0/s1.

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

3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide has a molecular weight of 572.61 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dihydroxyamino)oxymethyl]-2-fluoro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide is sourced from PubChem (CID 89133412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).