6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one

C22H17F2N3O3 — CID 154667365

IUPAC6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one
SMILESO=C(c1cnc2c(-c3ccc4c(=O)[nH]oc4c3)cccc2c1)N1CCC(F)(F)CC1
InChIInChI=1S/C22H17F2N3O3/c23-22(24)6-8-27(9-7-22)21(29)15-10-14-2-1-3-16(19(14)25-12-15)13-4-5-17-18(11-13)30-26-20(17)28/h1-5,10-12H,6-9H2,(H,26,28)
InChIKeyHXKQMFFZFRBIHU-UHFFFAOYSA-N
MW409.39 g/mol
LogP4.21
Rot. Bonds2

About 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one

6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one (PubChem CID 154667365) has the molecular formula C22H17F2N3O3 and a molecular weight of 409.39 g/mol. Its IUPAC name is 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one.

Molecular Properties

Compound Name6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one
PubChem CID154667365
Molecular FormulaC22H17F2N3O3
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one
SMILESO=C(c1cnc2c(-c3ccc4c(=O)[nH]oc4c3)cccc2c1)N1CCC(F)(F)CC1
InChIInChI=1S/C22H17F2N3O3/c23-22(24)6-8-27(9-7-22)21(29)15-10-14-2-1-3-16(19(14)25-12-15)13-4-5-17-18(11-13)30-26-20(17)28/h1-5,10-12H,6-9H2,(H,26,28)
InChIKeyHXKQMFFZFRBIHU-UHFFFAOYSA-N
XLogP4.21
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one?
The IUPAC name of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one (CID 154667365) is 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one.
What is the SMILES notation for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one?
The canonical SMILES for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one is O=C(c1cnc2c(-c3ccc4c(=O)[nH]oc4c3)cccc2c1)N1CCC(F)(F)CC1.
What is the InChIKey of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one?
The InChIKey is HXKQMFFZFRBIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N3O3/c23-22(24)6-8-27(9-7-22)21(29)15-10-14-2-1-3-16(19(14)25-12-15)13-4-5-17-18(11-13)30-26-20(17)28/h1-5,10-12H,6-9H2,(H,26,28).
What are the key properties of 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one?
6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one has a molecular weight of 409.39 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4,4-difluoropiperidine-1-carbonyl)quinolin-8-yl]-1,2-benzoxazol-3-one is sourced from PubChem (CID 154667365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).