tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C34H37ClF2N6O5S — CID 166536157

About tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166536157) has the molecular formula C34H37ClF2N6O5S and a molecular weight of 715.22 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166536157
• Molecular Formula: C34H37ClF2N6O5S
• Molecular Weight: 715.22 g/mol
• Exact Mass: 714.22
• IUPAC Name: tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C/C(F)=c1/sc(NC(=O)OC(C)(C)C)c(C#N)/c1=C\c1c(Cl)cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC)nc2c1F
• InChI: InChI=1S/C34H37ClF2N6O5S/c1-9-24(36)27-19(22(14-38)29(49-27)41-31(44)47-33(2,3)4)12-20-23(35)13-21-26(25(20)37)39-30(46-8)40-28(21)42-15-17-10-11-18(16-42)43(17)32(45)48-34(5,6)7/h9,12-13,17-18H,1,10-11,15-16H2,2-8H3,(H,41,44)/b19-12+,27-24-
• InChIKey: HOYCCEUWAOCRLI-JHNUCZAJSA-N
• XLogP: 6.39
• TPSA: 129.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.22
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166536157) is tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C=C/C(F)=c1/sc(NC(=O)OC(C)(C)C)c(C#N)/c1=C\c1c(Cl)cc2c(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc(OC)nc2c1F.

What is the InChIKey of tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HOYCCEUWAOCRLI-JHNUCZAJSA-N. The full InChI is InChI=1S/C34H37ClF2N6O5S/c1-9-24(36)27-19(22(14-38)29(49-27)41-31(44)47-33(2,3)4)12-20-23(35)13-21-26(25(20)37)39-30(46-8)40-28(21)42-15-17-10-11-18(16-42)43(17)32(45)48-34(5,6)7/h9,12-13,17-18H,1,10-11,15-16H2,2-8H3,(H,41,44)/b19-12+,27-24-.

What are the key properties of tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 715.22 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-7-[(E)-[(2Z)-4-cyano-2-(1-fluoroprop-2-enylidene)-5-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-ylidene]methyl]-8-fluoro-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166536157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).