tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

C32H37F2N7O3S — CID 170793452

About tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (PubChem CID 170793452) has the molecular formula C32H37F2N7O3S and a molecular weight of 637.76 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 170793452
• Molecular Formula: C32H37F2N7O3S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.26
• IUPAC Name: tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1
• InChI: InChI=1S/C32H37F2N7O3S/c1-32(2,3)44-31(42)39-30-37-26-21(11-12-23(33)27(26)45-30)20-9-10-22-25(24(20)34)36-29(43-16-19-6-5-13-40(19)4)38-28(22)41-14-17-7-8-18(15-41)35-17/h9-12,17-19,35H,5-8,13-16H2,1-4H3,(H,37,39,42)/t17?,18?,19-/m0/s1
• InChIKey: VFBRAGYZNAJGDY-ACBHZAAOSA-N
• XLogP: 5.95
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (CID 170793452) is tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is CN1CCC[C@H]1COc1nc(N2CC3CCC(C2)N3)c2ccc(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1.

What is the InChIKey of tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

The InChIKey is VFBRAGYZNAJGDY-ACBHZAAOSA-N. The full InChI is InChI=1S/C32H37F2N7O3S/c1-32(2,3)44-31(42)39-30-37-26-21(11-12-23(33)27(26)45-30)20-9-10-22-25(24(20)34)36-29(43-16-19-6-5-13-40(19)4)38-28(22)41-14-17-7-8-18(15-41)35-17/h9-12,17-19,35H,5-8,13-16H2,1-4H3,(H,37,39,42)/t17?,18?,19-/m0/s1.

What are the key properties of tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 637.76 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 170793452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).