tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C40H46ClF2N7O6S — CID 167467310

About tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167467310) has the molecular formula C40H46ClF2N7O6S and a molecular weight of 826.37 g/mol. Its IUPAC name is tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 167467310
• Molecular Formula: C40H46ClF2N7O6S
• Molecular Weight: 826.37 g/mol
• Exact Mass: 825.29
• IUPAC Name: tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN1CCC[C@@]1(CO)COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C40H46ClF2N7O6S/c1-38(2,3)55-36(52)47-34-25(16-44)28-23(11-12-27(42)32(28)57-34)29-26(41)15-24-31(30(29)43)45-35(54-20-40(19-51)13-8-14-48(40)7)46-33(24)49-17-21-9-10-22(18-49)50(21)37(53)56-39(4,5)6/h11-12,15,21-22,51H,8-10,13-14,17-20H2,1-7H3,(H,47,52)/t21?,22?,40-/m1/s1
• InChIKey: KCBBODGPPXUXRB-MXBYMAFASA-N
• XLogP: 8.09
• TPSA: 153.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.37
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167467310) is tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CN1CCC[C@@]1(CO)COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1.

What is the InChIKey of tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is KCBBODGPPXUXRB-MXBYMAFASA-N. The full InChI is InChI=1S/C40H46ClF2N7O6S/c1-38(2,3)55-36(52)47-34-25(16-44)28-23(11-12-27(42)32(28)57-34)29-26(41)15-24-31(30(29)43)45-35(54-20-40(19-51)13-8-14-48(40)7)46-33(24)49-17-21-9-10-22(18-49)50(21)37(53)56-39(4,5)6/h11-12,15,21-22,51H,8-10,13-14,17-20H2,1-7H3,(H,47,52)/t21?,22?,40-/m1/s1.

What are the key properties of tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 826.37 g/mol, XLogP of 8.09, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167467310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).