5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid

C22H23F2N3O4 — CID 178131867

IUPAC5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid
SMILESCCC1Oc2c(F)cc(CN3CCC(c4ccc(C(=O)O)nc4F)CC3)cc2NC1=O
InChIInChI=1S/C22H23F2N3O4/c1-2-18-21(28)26-17-10-12(9-15(23)19(17)31-18)11-27-7-5-13(6-8-27)14-3-4-16(22(29)30)25-20(14)24/h3-4,9-10,13,18H,2,5-8,11H2,1H3,(H,26,28)(H,29,30)
InChIKeyJLXRYXPTEROLRY-UHFFFAOYSA-N
MW431.44 g/mol
LogP3.55
Rot. Bonds5

About 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid

5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid (PubChem CID 178131867) has the molecular formula C22H23F2N3O4 and a molecular weight of 431.44 g/mol. Its IUPAC name is 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid
PubChem CID178131867
Molecular FormulaC22H23F2N3O4
Molecular Weight431.44 g/mol
Exact Mass431.17
IUPAC Name5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid
SMILESCCC1Oc2c(F)cc(CN3CCC(c4ccc(C(=O)O)nc4F)CC3)cc2NC1=O
InChIInChI=1S/C22H23F2N3O4/c1-2-18-21(28)26-17-10-12(9-15(23)19(17)31-18)11-27-7-5-13(6-8-27)14-3-4-16(22(29)30)25-20(14)24/h3-4,9-10,13,18H,2,5-8,11H2,1H3,(H,26,28)(H,29,30)
InChIKeyJLXRYXPTEROLRY-UHFFFAOYSA-N
XLogP3.55
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N-pyrrolidin-1-ylpyridine-2-carboxamide
CID 178131949
methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate
CID 178132092
5-[4-[(3-ethyl-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl)methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide
CID 169189566
5-[1-[(2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-N-methylpyridine-2-carboxamide
CID 169189769
5-[1-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperidin-4-yl]-N-methylpyridine-2-carboxamide
CID 169189691
5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoro-N-(2-oxopyrrolidin-1-yl)pyridine-2-carboxamide
CID 178131774
N-(3,3-difluoropyrrolidin-1-yl)-5-[1-[(2-ethyl-7-fluoro-3-oxo-4H-quinoxalin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxamide
CID 178132010
N-(1-bicyclo[1.1.1]pentanyl)-5-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]pyridine-2-carboxamide
CID 169189638
5-[4-[[(2R)-2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-6-fluoro-N-methylpyridine-2-carboxamide;molecular hydrogen
CID 169189585
6-chloro-2-ethyl-3-oxo-4H-1,4-benzoxazine-8-carboxylic acid
CID 14771575
4-[1-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]benzoic acid
CID 66717295
6-[4-[[(2S)-2-ethyl-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N-methylpyridine-3-carboxamide
CID 169189611

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid?
The IUPAC name of 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid (CID 178131867) is 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid?
The canonical SMILES for 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid is CCC1Oc2c(F)cc(CN3CCC(c4ccc(C(=O)O)nc4F)CC3)cc2NC1=O.
What is the InChIKey of 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid?
The InChIKey is JLXRYXPTEROLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O4/c1-2-18-21(28)26-17-10-12(9-15(23)19(17)31-18)11-27-7-5-13(6-8-27)14-3-4-16(22(29)30)25-20(14)24/h3-4,9-10,13,18H,2,5-8,11H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid?
5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid has a molecular weight of 431.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2-ethyl-8-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylic acid is sourced from PubChem (CID 178131867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).