6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

C25H27ClFN3O3 — CID 22063057

IUPAC6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCC1CCc2cc(F)ccc2N1C(=O)CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H27ClFN3O3/c1-16-2-3-17-13-20(27)5-7-22(17)29(16)24(31)14-28-10-8-21(9-11-28)30-23-6-4-19(26)12-18(23)15-33-25(30)32/h4-7,12-13,16,21H,2-3,8-11,14-15H2,1H3
InChIKeyJRIHAUITGFBAMJ-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.77
Rot. Bonds3

About 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one

6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (PubChem CID 22063057) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
PubChem CID22063057
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Name6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
SMILESCC1CCc2cc(F)ccc2N1C(=O)CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H27ClFN3O3/c1-16-2-3-17-13-20(27)5-7-22(17)29(16)24(31)14-28-10-8-21(9-11-28)30-23-6-4-19(26)12-18(23)15-33-25(30)32/h4-7,12-13,16,21H,2-3,8-11,14-15H2,1H3
InChIKeyJRIHAUITGFBAMJ-UHFFFAOYSA-N
XLogP4.77
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one (CID 22063057) is 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is CC1CCc2cc(F)ccc2N1C(=O)CN1CCC(N2C(=O)OCc3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
The InChIKey is JRIHAUITGFBAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c1-16-2-3-17-13-20(27)5-7-22(17)29(16)24(31)14-28-10-8-21(9-11-28)30-23-6-4-19(26)12-18(23)15-33-25(30)32/h4-7,12-13,16,21H,2-3,8-11,14-15H2,1H3.
What are the key properties of 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one?
6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one has a molecular weight of 471.96 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[1-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 22063057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).