tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C36H42ClF2N7O6S — CID 166064481

About tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 166064481) has the molecular formula C36H42ClF2N7O6S and a molecular weight of 774.29 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 166064481
• Molecular Formula: C36H42ClF2N7O6S
• Molecular Weight: 774.29 g/mol
• Exact Mass: 773.26
• IUPAC Name: tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN(C)C(=O)CCOc1nc(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/C36H42ClF2N7O6S/c1-35(2,3)51-33(48)43-32-41-28-20(11-12-23(38)29(28)53-32)25-22(37)15-21-27(26(25)39)40-31(50-14-13-24(47)44(7)8)42-30(21)45-16-18-9-10-19(17-45)46(18)34(49)52-36(4,5)6/h11-12,15,18-19H,9-10,13-14,16-17H2,1-8H3,(H,41,43,48)
• InChIKey: LEGBDOCMHVPMTQ-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 139.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.29
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 166064481) is tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN(C)C(=O)CCOc1nc(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-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is LEGBDOCMHVPMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClF2N7O6S/c1-35(2,3)51-33(48)43-32-41-28-20(11-12-23(38)29(28)53-32)25-22(37)15-21-27(26(25)39)40-31(50-14-13-24(47)44(7)8)42-30(21)45-16-18-9-10-19(17-45)46(18)34(49)52-36(4,5)6/h11-12,15,18-19H,9-10,13-14,16-17H2,1-8H3,(H,41,43,48).

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

tert-butyl 3-[6-chloro-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 774.29 g/mol, XLogP of 7.63, 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-2-[3-(dimethylamino)-3-oxopropoxy]-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 166064481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).