tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C33H32F3N5O4S — CID 175974592

About tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175974592) has the molecular formula C33H32F3N5O4S and a molecular weight of 651.71 g/mol. Its IUPAC name is tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175974592
• Molecular Formula: C33H32F3N5O4S
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.21
• IUPAC Name: tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COCOc1cc(-c2c(C#N)c(F)c3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(SC)nc3c2F)c2c(F)cccc2c1
• InChI: InChI=1S/C33H32F3N5O4S/c1-33(2,3)45-32(42)41-18-9-10-19(41)15-40(14-18)30-26-27(35)22(13-37)25(28(36)29(26)38-31(39-30)46-5)21-12-20(44-16-43-4)11-17-7-6-8-23(34)24(17)21/h6-8,11-12,18-19H,9-10,14-16H2,1-5H3
• InChIKey: ILAVCPRIHZFESP-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 100.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 175974592) is tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COCOc1cc(-c2c(C#N)c(F)c3c(N4CC5CCC(C4)N5C(=O)OC(C)(C)C)nc(SC)nc3c2F)c2c(F)cccc2c1.

What is the InChIKey of tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ILAVCPRIHZFESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N5O4S/c1-33(2,3)45-32(42)41-18-9-10-19(41)15-40(14-18)30-26-27(35)22(13-37)25(28(36)29(26)38-31(39-30)46-5)21-12-20(44-16-43-4)11-17-7-6-8-23(34)24(17)21/h6-8,11-12,18-19H,9-10,14-16H2,1-5H3.

What are the key properties of tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 651.71 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-cyano-5,8-difluoro-7-[8-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanylquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175974592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).