4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one

C25H24ClF3N4O3 — CID 10075375

About 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one

4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one (PubChem CID 10075375) has the molecular formula C25H24ClF3N4O3 and a molecular weight of 520.94 g/mol. Its IUPAC name is 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one.

Molecular Properties

• Compound Name: 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one
• PubChem CID: 10075375
• Molecular Formula: C25H24ClF3N4O3
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.15
• IUPAC Name: 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one
• SMILES: O=c1nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C25H24ClF3N4O3/c26-15-2-5-20-19(8-15)23(31-24(34)33(20)12-25(27,28)29)30-16-9-17-3-4-18(10-16)32(17)11-14-1-6-21-22(7-14)36-13-35-21/h1-2,5-8,16-18H,3-4,9-13H2,(H,30,31,34)
• InChIKey: TUISOQBOQRFWFJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.94
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one?

The IUPAC name of 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one (CID 10075375) is 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one.

What is the SMILES notation for 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one?

The canonical SMILES for 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one is O=c1nc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1CC(F)(F)F.

What is the InChIKey of 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one?

The InChIKey is TUISOQBOQRFWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3/c26-15-2-5-20-19(8-15)23(31-24(34)33(20)12-25(27,28)29)30-16-9-17-3-4-18(10-16)32(17)11-14-1-6-21-22(7-14)36-13-35-21/h1-2,5-8,16-18H,3-4,9-13H2,(H,30,31,34).

What are the key properties of 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one?

4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one has a molecular weight of 520.94 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinazolin-2-one is sourced from PubChem (CID 10075375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).