[2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate

C49H47F3N10O9S — CID 174224606

About [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate

[2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate (PubChem CID 174224606) has the molecular formula C49H47F3N10O9S and a molecular weight of 1009.04 g/mol. Its IUPAC name is [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate.

Molecular Properties

• Compound Name: [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate
• PubChem CID: 174224606
• Molecular Formula: C49H47F3N10O9S
• Molecular Weight: 1009.04 g/mol
• Exact Mass: 1008.32
• IUPAC Name: [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate
• SMILES: N#Cc1c(N(OC=O)S(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CCN(c6ccc7c(c6F)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)c(=O)c2c1
• InChI: InChI=1S/C49H47F3N10O9S/c50-31-15-18-59(26-31)72(68,69)62(70-29-63)41-10-7-39(51)46(37(41)24-53)71-34-5-8-40-36(23-34)49(67)61(28-54-40)33-3-1-32(2-4-33)57-21-19-56(20-22-57)25-30-13-16-58(17-14-30)42-9-6-35-38(45(42)52)27-60(48(35)66)43-11-12-44(64)55-47(43)65/h1-10,23,28-31,43H,11-22,25-27H2,(H,55,64,65)/t31-,43+/m1/s1
• InChIKey: BGOHGYZVELMBGQ-UTNXLURDSA-N
• XLogP: 4.31
• TPSA: 211.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.04
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate?

The IUPAC name of [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate (CID 174224606) is [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate.

What is the SMILES notation for [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate?

The canonical SMILES for [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate is N#Cc1c(N(OC=O)S(=O)(=O)N2CC[C@@H](F)C2)ccc(F)c1Oc1ccc2ncn(-c3ccc(N4CCN(CC5CCN(c6ccc7c(c6F)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)CC4)cc3)c(=O)c2c1.

What is the InChIKey of [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate?

The InChIKey is BGOHGYZVELMBGQ-UTNXLURDSA-N. The full InChI is InChI=1S/C49H47F3N10O9S/c50-31-15-18-59(26-31)72(68,69)62(70-29-63)41-10-7-39(51)46(37(41)24-53)71-34-5-8-40-36(23-34)49(67)61(28-54-40)33-3-1-32(2-4-33)57-21-19-56(20-22-57)25-30-13-16-58(17-14-30)42-9-6-35-38(45(42)52)27-60(48(35)66)43-11-12-44(64)55-47(43)65/h1-10,23,28-31,43H,11-22,25-27H2,(H,55,64,65)/t31-,43+/m1/s1.

What are the key properties of [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate?

[2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate has a molecular weight of 1009.04 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-3-[3-[4-[4-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-4-oxoquinazolin-6-yl]oxy-4-fluoro-N-[(3R)-3-fluoropyrrolidin-1-yl]sulfonylanilino] formate is sourced from PubChem (CID 174224606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).