tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid

C37H55BrClFN6O6 — CID 166535985

About tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid

tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid (PubChem CID 166535985) has the molecular formula C37H55BrClFN6O6 and a molecular weight of 814.24 g/mol. Its IUPAC name is tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid
• PubChem CID: 166535985
• Molecular Formula: C37H55BrClFN6O6
• Molecular Weight: 814.24 g/mol
• Exact Mass: 812.30
• IUPAC Name: tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid
• SMILES: CC(C)C.COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1.O=C(O)CN1C(=O)CCC1CCCN1CCCC1
• InChI: InChI=1S/C20H23BrClFN4O3.C13H22N2O3.C4H10/c1-20(2,3)30-19(28)27-10-5-6-11(27)9-26(8-10)17-12-7-13(22)14(21)15(23)16(12)24-18(25-17)29-4;16-12-6-5-11(15(12)10-13(17)18)4-3-9-14-7-1-2-8-14;1-4(2)3/h7,10-11H,5-6,8-9H2,1-4H3;11H,1-10H2,(H,17,18);4H,1-3H3
• InChIKey: PBKZKMWKQBMHFZ-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 128.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.24
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid?

The IUPAC name of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid (CID 166535985) is tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid.

What is the SMILES notation for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid?

The canonical SMILES for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid is CC(C)C.COc1nc(N2CC3CCC(C2)N3C(=O)OC(C)(C)C)c2cc(Cl)c(Br)c(F)c2n1.O=C(O)CN1C(=O)CCC1CCCN1CCCC1.

What is the InChIKey of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid?

The InChIKey is PBKZKMWKQBMHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClFN4O3.C13H22N2O3.C4H10/c1-20(2,3)30-19(28)27-10-5-6-11(27)9-26(8-10)17-12-7-13(22)14(21)15(23)16(12)24-18(25-17)29-4;16-12-6-5-11(15(12)10-13(17)18)4-3-9-14-7-1-2-8-14;1-4(2)3/h7,10-11H,5-6,8-9H2,1-4H3;11H,1-10H2,(H,17,18);4H,1-3H3.

What are the key properties of tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid?

tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 814.24 g/mol, XLogP of 7.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(7-bromo-6-chloro-8-fluoro-2-methoxyquinazolin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;2-methylpropane;2-[2-oxo-5-(3-pyrrolidin-1-ylpropyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 166535985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).