tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

C39H45F6N7O6S — CID 171453886

About tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 171453886) has the molecular formula C39H45F6N7O6S and a molecular weight of 853.89 g/mol. Its IUPAC name is tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 171453886
• Molecular Formula: C39H45F6N7O6S
• Molecular Weight: 853.89 g/mol
• Exact Mass: 853.31
• IUPAC Name: tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: CN1C[C@H](F)C[C@]1(C)COc1nc(N2C3COCC2CN(C(=O)OC(C)(C)C)C3)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1
• InChI: InChI=1S/C39H45F6N7O6S/c1-36(2,3)57-34(53)49-33-47-29-22(9-10-25(41)30(29)59-33)26-24(39(43,44)45)11-23-28(27(26)42)46-32(56-18-38(7)12-19(40)13-50(38)8)48-31(23)52-20-14-51(15-21(52)17-55-16-20)35(54)58-37(4,5)6/h9-11,19-21H,12-18H2,1-8H3,(H,47,49,53)/t19-,20?,21?,38-/m1/s1
• InChIKey: TYDXMACTZFGZGL-LUEDEISYSA-N
• XLogP: 8.19
• TPSA: 131.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.89
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate (CID 171453886) is tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is CN1C[C@H](F)C[C@]1(C)COc1nc(N2C3COCC2CN(C(=O)OC(C)(C)C)C3)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1.

What is the InChIKey of tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is TYDXMACTZFGZGL-LUEDEISYSA-N. The full InChI is InChI=1S/C39H45F6N7O6S/c1-36(2,3)57-34(53)49-33-47-29-22(9-10-25(41)30(29)59-33)26-24(39(43,44)45)11-23-28(27(26)42)46-32(56-18-38(7)12-19(40)13-50(38)8)48-31(23)52-20-14-51(15-21(52)17-55-16-20)35(54)58-37(4,5)6/h9-11,19-21H,12-18H2,1-8H3,(H,47,49,53)/t19-,20?,21?,38-/m1/s1.

What are the key properties of tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate?

tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 853.89 g/mol, XLogP of 8.19, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[8-fluoro-2-[[(2R,4R)-4-fluoro-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-6-(trifluoromethyl)quinazolin-4-yl]-3-oxa-7,9-diazabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 171453886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).