[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate

C31H32FN4O8PS — CID 91504091

About [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate (PubChem CID 91504091) has the molecular formula C31H32FN4O8PS and a molecular weight of 670.66 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate.

Molecular Properties

• Compound Name: [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate
• PubChem CID: 91504091
• Molecular Formula: C31H32FN4O8PS
• Molecular Weight: 670.66 g/mol
• Exact Mass: 670.17
• IUPAC Name: [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate
• SMILES: CCC(=O)[C@H](C)NP(=O)(CCNS(=O)(=O)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)Oc1ccccc1
• InChI: InChI=1S/C31H32FN4O8PS/c1-3-26(37)20(2)35-45(40,43-23-8-5-4-6-9-23)17-16-34-46(41,42)44-30-24-10-7-15-33-28(24)29(38)27-25(30)19-36(31(27)39)18-21-11-13-22(32)14-12-21/h4-15,19-20,34,38-39H,3,16-18H2,1-2H3,(H,35,40)/t20-,45?/m0/s1
• InChIKey: NENLJAMXHHHHCY-WKFWHPHNSA-N
• XLogP: 5.23
• TPSA: 169.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate?

The IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate (CID 91504091) is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate.

What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate?

The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate is CCC(=O)[C@H](C)NP(=O)(CCNS(=O)(=O)Oc1c2cccnc2c(O)c2c(O)n(Cc3ccc(F)cc3)cc12)Oc1ccccc1.

What is the InChIKey of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate?

The InChIKey is NENLJAMXHHHHCY-WKFWHPHNSA-N. The full InChI is InChI=1S/C31H32FN4O8PS/c1-3-26(37)20(2)35-45(40,43-23-8-5-4-6-9-23)17-16-34-46(41,42)44-30-24-10-7-15-33-28(24)29(38)27-25(30)19-36(31(27)39)18-21-11-13-22(32)14-12-21/h4-15,19-20,34,38-39H,3,16-18H2,1-2H3,(H,35,40)/t20-,45?/m0/s1.

What are the key properties of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate?

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate has a molecular weight of 670.66 g/mol, XLogP of 5.23, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] N-[2-[[[(2S)-3-oxopentan-2-yl]amino]-phenoxyphosphoryl]ethyl]sulfamate is sourced from PubChem (CID 91504091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).