tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

C36H35ClF3N7O4S — CID 169126594

About tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (PubChem CID 169126594) has the molecular formula C36H35ClF3N7O4S and a molecular weight of 754.24 g/mol. Its IUPAC name is tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• PubChem CID: 169126594
• Molecular Formula: C36H35ClF3N7O4S
• Molecular Weight: 754.24 g/mol
• Exact Mass: 753.21
• IUPAC Name: tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(NCC5CNC(=O)C5)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c2c1C#N
• InChI: InChI=1S/C36H35ClF3N7O4S/c1-35(2,3)51-34(49)46-32-22(13-41)26-20(5-6-24(39)30(26)52-32)27-23(37)10-21-29(28(27)40)44-33(45-31(21)43-15-18-9-25(48)42-14-18)50-17-36-7-4-8-47(36)16-19(11-36)12-38/h5-6,10,12,18H,4,7-9,11,14-17H2,1-3H3,(H,42,48)(H,46,49)(H,43,44,45)/b19-12-
• InChIKey: LLJZFIOWAUNLCT-UNOMPAQXSA-N
• XLogP: 7.68
• TPSA: 141.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.24
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (CID 169126594) is tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(NCC5CNC(=O)C5)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c2c1C#N.

What is the InChIKey of tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The InChIKey is LLJZFIOWAUNLCT-UNOMPAQXSA-N. The full InChI is InChI=1S/C36H35ClF3N7O4S/c1-35(2,3)51-34(49)46-32-22(13-41)26-20(5-6-24(39)30(26)52-32)27-23(37)10-21-29(28(27)40)44-33(45-31(21)43-15-18-9-25(48)42-14-18)50-17-36-7-4-8-47(36)16-19(11-36)12-38/h5-6,10,12,18H,4,7-9,11,14-17H2,1-3H3,(H,42,48)(H,46,49)(H,43,44,45)/b19-12-.

What are the key properties of tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate has a molecular weight of 754.24 g/mol, XLogP of 7.68, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-4-[(5-oxopyrrolidin-3-yl)methylamino]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 169126594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).