(2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one

C24H28FN3O3 — CID 134497397

IUPAC(2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCCC(c2cc(F)c3c(c2)N(Cc2c(C)ccnc2C)C(=O)[C@@H](C)O3)C1
InChIInChI=1S/C24H28FN3O3/c1-14-7-8-26-15(2)20(14)13-28-22-11-19(18-6-5-9-27(12-18)17(4)29)10-21(25)23(22)31-16(3)24(28)30/h7-8,10-11,16,18H,5-6,9,12-13H2,1-4H3/t16-,18?/m1/s1
InChIKeyWCZOQOKKVCROOS-PYUWXLGESA-N
MW425.50 g/mol
LogP3.88
Rot. Bonds3

About (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one

(2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one (PubChem CID 134497397) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one
PubChem CID134497397
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name(2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one
SMILESCC(=O)N1CCCC(c2cc(F)c3c(c2)N(Cc2c(C)ccnc2C)C(=O)[C@@H](C)O3)C1
InChIInChI=1S/C24H28FN3O3/c1-14-7-8-26-15(2)20(14)13-28-22-11-19(18-6-5-9-27(12-18)17(4)29)10-21(25)23(22)31-16(3)24(28)30/h7-8,10-11,16,18H,5-6,9,12-13H2,1-4H3/t16-,18?/m1/s1
InChIKeyWCZOQOKKVCROOS-PYUWXLGESA-N
XLogP3.88
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methyl]-1,4-benzoxazin-3-one
CID 134497272
1-[(3R)-3-(2-methyl-4-pyridinyl)piperidin-1-yl]ethanone
CID 95841320
acetyl acetate;(2R)-6-(1-acetylpyrrolidin-3-yl)-8-fluoro-2-methyl-4H-1,4-benzoxazin-3-one
CID 161345359
1-[3-(3,4-dimethylphenyl)piperidin-1-yl]ethanone
CID 166143852
1-[3-[4-methyl-3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 166143876
5,5-dimethyl-3-[2-[(3S)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 124955043
7-(1-acetylpiperidin-3-yl)-3-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]-3,4-dihydro-1,8-naphthyridin-2-one
CID 134497292
1-[(3S)-3-[6-(methylamino)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95841313
1-[3-[3-[(2-methyl-3-pyridinyl)oxy]pyrazin-2-yl]piperidin-1-yl]ethanone
CID 110256201
1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 62867071
(2R)-2-methyl-4-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 1455491
[(3R)-3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 125007244

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one (CID 134497397) is (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one is CC(=O)N1CCCC(c2cc(F)c3c(c2)N(Cc2c(C)ccnc2C)C(=O)[C@@H](C)O3)C1.
What is the InChIKey of (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is WCZOQOKKVCROOS-PYUWXLGESA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-14-7-8-26-15(2)20(14)13-28-22-11-19(18-6-5-9-27(12-18)17(4)29)10-21(25)23(22)31-16(3)24(28)30/h7-8,10-11,16,18H,5-6,9,12-13H2,1-4H3/t16-,18?/m1/s1.
What are the key properties of (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one?
(2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 425.50 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(1-acetylpiperidin-3-yl)-4-[(2,4-dimethyl-3-pyridinyl)methyl]-8-fluoro-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 134497397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).