tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid

C42H54ClF2N7O8S — CID 166535999

About tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid

tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid (PubChem CID 166535999) has the molecular formula C42H54ClF2N7O8S and a molecular weight of 890.45 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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid.

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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid
• PubChem CID: 166535999
• Molecular Formula: C42H54ClF2N7O8S
• Molecular Weight: 890.45 g/mol
• Exact Mass: 889.34
• IUPAC Name: tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid
• SMILES: COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1.O=C(O)CCOCCCN1CCCC1
• InChI: InChI=1S/C32H35ClF2N6O5S.C10H19NO3/c1-31(2,3)45-29(42)39-28-37-24-17(10-11-20(34)25(24)47-28)21-19(33)12-18-23(22(21)35)36-27(44-7)38-26(18)40-13-15-8-9-16(14-40)41(15)30(43)46-32(4,5)6;12-10(13)4-9-14-8-3-7-11-5-1-2-6-11/h10-12,15-16H,8-9,13-14H2,1-7H3,(H,37,39,42);1-9H2,(H,12,13)
• InChIKey: MOVBECUMXHLCHP-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 168.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	890.45
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid?

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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid (CID 166535999) is tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid.

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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid?

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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid is COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)nc34)c(F)c2n1.O=C(O)CCOCCCN1CCCC1.

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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid?

The InChIKey is MOVBECUMXHLCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF2N6O5S.C10H19NO3/c1-31(2,3)45-29(42)39-28-37-24-17(10-11-20(34)25(24)47-28)21-19(33)12-18-23(22(21)35)36-27(44-7)38-26(18)40-13-15-8-9-16(14-40)41(15)30(43)46-32(4,5)6;12-10(13)4-9-14-8-3-7-11-5-1-2-6-11/h10-12,15-16H,8-9,13-14H2,1-7H3,(H,37,39,42);1-9H2,(H,12,13).

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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid?

tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid has a molecular weight of 890.45 g/mol, XLogP of 8.75, 11 rotatable bonds, 2 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-methoxyquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;3-(3-pyrrolidin-1-ylpropoxy)propanoic acid is sourced from PubChem (CID 166535999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).