tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C38H45ClF3N7O5S — CID 167161817

About tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167161817) has the molecular formula C38H45ClF3N7O5S and a molecular weight of 804.34 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 167161817
• Molecular Formula: C38H45ClF3N7O5S
• Molecular Weight: 804.34 g/mol
• Exact Mass: 803.28
• IUPAC Name: tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C[C@@H](CN1CCC(F)C1)Oc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1
• InChI: InChI=1S/C38H45ClF3N7O5S/c1-19(15-47-13-12-20(40)16-47)52-33-43-29-24(32(45-33)48-17-21-8-9-22(18-48)49(21)36(51)54-38(5,6)7)14-25(39)27(28(29)42)23-10-11-26(41)31-30(23)44-34(55-31)46-35(50)53-37(2,3)4/h10-11,14,19-22H,8-9,12-13,15-18H2,1-7H3,(H,44,46,50)/t19-,20?,21?,22?/m0/s1
• InChIKey: FXKPAFSEYJQAIQ-HNEARETJSA-N
• XLogP: 8.58
• TPSA: 122.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.34
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167161817) is tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C[C@@H](CN1CCC(F)C1)Oc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1.

What is the InChIKey of tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is FXKPAFSEYJQAIQ-HNEARETJSA-N. The full InChI is InChI=1S/C38H45ClF3N7O5S/c1-19(15-47-13-12-20(40)16-47)52-33-43-29-24(32(45-33)48-17-21-8-9-22(18-48)49(21)36(51)54-38(5,6)7)14-25(39)27(28(29)42)23-10-11-26(41)31-30(23)44-34(55-31)46-35(50)53-37(2,3)4/h10-11,14,19-22H,8-9,12-13,15-18H2,1-7H3,(H,44,46,50)/t19-,20?,21?,22?/m0/s1.

What are the key properties of tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 804.34 g/mol, XLogP of 8.58, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[(2S)-1-(3-fluoropyrrolidin-1-yl)propan-2-yl]oxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167161817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).