tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

C40H43ClF3N7O3S — CID 171454052

About tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (PubChem CID 171454052) has the molecular formula C40H43ClF3N7O3S and a molecular weight of 794.34 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 171454052
• Molecular Formula: C40H43ClF3N7O3S
• Molecular Weight: 794.34 g/mol
• Exact Mass: 793.28
• IUPAC Name: tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
• SMILES: CN(Cc1ccccc1)C1C[C@H]2CC[C@@H]1N2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2c(F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(Cl)cc12
• InChI: InChI=1S/C40H43ClF3N7O3S/c1-40(2,3)54-39(52)48-38-46-34-25(12-13-28(43)35(34)55-38)31-27(41)17-26-33(32(31)44)45-37(53-20-24-15-22(42)19-49(24)4)47-36(26)51-23-11-14-29(51)30(16-23)50(5)18-21-9-7-6-8-10-21/h6-10,12-13,17,22-24,29-30H,11,14-16,18-20H2,1-5H3,(H,46,48,52)/t22-,23-,24+,29+,30?/m1/s1
• InChIKey: QLUUJMWJAMZBNA-IISOPRKUSA-N
• XLogP: 8.85
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.34
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (CID 171454052) is tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is CN(Cc1ccccc1)C1C[C@H]2CC[C@@H]1N2c1nc(OC[C@@H]2C[C@@H](F)CN2C)nc2c(F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(Cl)cc12.

What is the InChIKey of tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

The InChIKey is QLUUJMWJAMZBNA-IISOPRKUSA-N. The full InChI is InChI=1S/C40H43ClF3N7O3S/c1-40(2,3)54-39(52)48-38-46-34-25(12-13-28(43)35(34)55-38)31-27(41)17-26-33(32(31)44)45-37(53-20-24-15-22(42)19-49(24)4)47-36(26)51-23-11-14-29(51)30(16-23)50(5)18-21-9-7-6-8-10-21/h6-10,12-13,17,22-24,29-30H,11,14-16,18-20H2,1-5H3,(H,46,48,52)/t22-,23-,24+,29+,30?/m1/s1.

What are the key properties of tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 794.34 g/mol, XLogP of 8.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[(1S,4R)-2-[benzyl(methyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-6-chloro-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 171454052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).