tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate

C30H28F5N5O5 — CID 166168708

About tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate

tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate (PubChem CID 166168708) has the molecular formula C30H28F5N5O5 and a molecular weight of 633.57 g/mol. Its IUPAC name is tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate
• PubChem CID: 166168708
• Molecular Formula: C30H28F5N5O5
• Molecular Weight: 633.57 g/mol
• Exact Mass: 633.20
• IUPAC Name: tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(n2cnc3ccc(Oc4c(F)ccc(F)c4C#N)cc3c2=O)CC12CCN(C(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C30H28F5N5O5/c1-28(2,3)45-27(43)40-15-17(13-29(40)8-10-38(11-9-29)26(42)30(33,34)35)39-16-37-23-7-4-18(12-19(23)25(39)41)44-24-20(14-36)21(31)5-6-22(24)32/h4-7,12,16-17H,8-11,13,15H2,1-3H3
• InChIKey: CCUDWELUNUQTQV-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 117.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate (CID 166168708) is tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cnc3ccc(Oc4c(F)ccc(F)c4C#N)cc3c2=O)CC12CCN(C(=O)C(F)(F)F)CC2.

What is the InChIKey of tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate?

The InChIKey is CCUDWELUNUQTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N5O5/c1-28(2,3)45-27(43)40-15-17(13-29(40)8-10-38(11-9-29)26(42)30(33,34)35)39-16-37-23-7-4-18(12-19(23)25(39)41)44-24-20(14-36)21(31)5-6-22(24)32/h4-7,12,16-17H,8-11,13,15H2,1-3H3.

What are the key properties of tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate?

tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate has a molecular weight of 633.57 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-(2-cyano-3,6-difluorophenoxy)-4-oxoquinazolin-3-yl]-8-(2,2,2-trifluoroacetyl)-1,8-diazaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 166168708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).