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-carboxylic acid

C35H37F6N7O6S — CID 174230564

About 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-carboxylic acid

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-carboxylic acid (PubChem CID 174230564) has the molecular formula C35H37F6N7O6S and a molecular weight of 797.78 g/mol. Its IUPAC name is 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-carboxylic acid.

Molecular Properties

• Compound Name: 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-carboxylic acid
• PubChem CID: 174230564
• Molecular Formula: C35H37F6N7O6S
• Molecular Weight: 797.78 g/mol
• Exact Mass: 797.24
• IUPAC Name: 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-carboxylic acid
• SMILES: CN1C[C@H](F)C[C@]1(C)COc1nc(N2C3COCC2CN(C(=O)O)C3)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1
• InChI: InChI=1S/C35H37F6N7O6S/c1-33(2,3)54-31(49)45-30-43-26-19(6-7-22(37)27(26)55-30)23-21(35(39,40)41)8-20-25(24(23)38)42-29(53-15-34(4)9-16(36)10-46(34)5)44-28(20)48-17-11-47(32(50)51)12-18(48)14-52-13-17/h6-8,16-18H,9-15H2,1-5H3,(H,50,51)(H,43,45,49)/t16-,17?,18?,34-/m1/s1
• InChIKey: YCEXWTROEGAMBJ-XKQPBPJXSA-N
• XLogP: 6.93
• TPSA: 142.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.78
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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-carboxylic acid?

The IUPAC name of 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-carboxylic acid (CID 174230564) is 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-carboxylic acid.

What is the SMILES notation for 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-carboxylic acid?

The canonical SMILES for 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-carboxylic acid is CN1C[C@H](F)C[C@]1(C)COc1nc(N2C3COCC2CN(C(=O)O)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 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-carboxylic acid?

The InChIKey is YCEXWTROEGAMBJ-XKQPBPJXSA-N. The full InChI is InChI=1S/C35H37F6N7O6S/c1-33(2,3)54-31(49)45-30-43-26-19(6-7-22(37)27(26)55-30)23-21(35(39,40)41)8-20-25(24(23)38)42-29(53-15-34(4)9-16(36)10-46(34)5)44-28(20)48-17-11-47(32(50)51)12-18(48)14-52-13-17/h6-8,16-18H,9-15H2,1-5H3,(H,50,51)(H,43,45,49)/t16-,17?,18?,34-/m1/s1.

What are the key properties of 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-carboxylic acid?

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-carboxylic acid has a molecular weight of 797.78 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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-carboxylic acid is sourced from PubChem (CID 174230564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).