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

C26H25ClF3N3O3 — CID 22348268

About 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-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)quinolin-2-one (PubChem CID 22348268) has the molecular formula C26H25ClF3N3O3 and a molecular weight of 519.95 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)quinolin-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)quinolin-2-one
• PubChem CID: 22348268
• Molecular Formula: C26H25ClF3N3O3
• Molecular Weight: 519.95 g/mol
• Exact Mass: 519.15
• 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)quinolin-2-one
• SMILES: O=c1cc(NC2CC3CCC(C2)N3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C26H25ClF3N3O3/c27-16-2-5-22-20(8-16)21(11-25(34)33(22)13-26(28,29)30)31-17-9-18-3-4-19(10-17)32(18)12-15-1-6-23-24(7-15)36-14-35-23/h1-2,5-8,11,17-19,31H,3-4,9-10,12-14H2
• InChIKey: CINFQGROIOVREF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.95
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)quinolin-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)quinolin-2-one (CID 22348268) is 4-[[8-(1,3-benzodioxol-5-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-1-(2,2,2-trifluoroethyl)quinolin-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)quinolin-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)quinolin-2-one is O=c1cc(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)quinolin-2-one?

The InChIKey is CINFQGROIOVREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O3/c27-16-2-5-22-20(8-16)21(11-25(34)33(22)13-26(28,29)30)31-17-9-18-3-4-19(10-17)32(18)12-15-1-6-23-24(7-15)36-14-35-23/h1-2,5-8,11,17-19,31H,3-4,9-10,12-14H2.

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)quinolin-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)quinolin-2-one has a molecular weight of 519.95 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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)quinolin-2-one is sourced from PubChem (CID 22348268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).