tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate

C44H57ClF2N8O7S — CID 167161792

About tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate

tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate (PubChem CID 167161792) has the molecular formula C44H57ClF2N8O7S and a molecular weight of 915.50 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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
• PubChem CID: 167161792
• Molecular Formula: C44H57ClF2N8O7S
• Molecular Weight: 915.50 g/mol
• Exact Mass: 914.37
• IUPAC Name: tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
• SMILES: CC(CN1CCN(C(=O)OC(C)(C)C)CC1)Oc1nc(N2CCC3CC(C2)N(C(=O)OC(C)(C)C)C3)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1
• InChI: InChI=1S/C44H57ClF2N8O7S/c1-24(21-52-15-17-53(18-16-52)40(57)61-43(5,6)7)59-37-48-33-28(36(50-37)54-14-13-25-19-26(23-54)55(22-25)41(58)62-44(8,9)10)20-29(45)31(32(33)47)27-11-12-30(46)35-34(27)49-38(63-35)51-39(56)60-42(2,3)4/h11-12,20,24-26H,13-19,21-23H2,1-10H3,(H,49,51,56)
• InChIKey: YQQPBIDFGICABG-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 151.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.50
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate (CID 167161792) is tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate is CC(CN1CCN(C(=O)OC(C)(C)C)CC1)Oc1nc(N2CCC3CC(C2)N(C(=O)OC(C)(C)C)C3)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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate?

The InChIKey is YQQPBIDFGICABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57ClF2N8O7S/c1-24(21-52-15-17-53(18-16-52)40(57)61-43(5,6)7)59-37-48-33-28(36(50-37)54-14-13-25-19-26(23-54)55(22-25)41(58)62-44(8,9)10)20-29(45)31(32(33)47)27-11-12-30(46)35-34(27)49-38(63-35)51-39(56)60-42(2,3)4/h11-12,20,24-26H,13-19,21-23H2,1-10H3,(H,49,51,56).

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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate?

tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate has a molecular weight of 915.50 g/mol, XLogP of 9.34, 7 rotatable bonds, 1 hydrogen bond donors, and 13 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-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propan-2-yloxy]quinazolin-4-yl]-3,8-diazabicyclo[4.2.1]nonane-8-carboxylate is sourced from PubChem (CID 167161792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).