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

C23H25F2N3O4 — CID 178132092

IUPACmethyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate
SMILESCCC1Oc2ccc(CN3CCC(c4ccc(C(=O)OC)nc4F)CC3)c(F)c2NC1=O
InChIInChI=1S/C23H25F2N3O4/c1-3-17-22(29)27-20-18(32-17)7-4-14(19(20)24)12-28-10-8-13(9-11-28)15-5-6-16(23(30)31-2)26-21(15)25/h4-7,13,17H,3,8-12H2,1-2H3,(H,27,29)
InChIKeyLOEKYGCTGBCCLX-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.64
Rot. Bonds5

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

methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate (PubChem CID 178132092) has the molecular formula C23H25F2N3O4 and a molecular weight of 445.47 g/mol. Its IUPAC name is methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate
PubChem CID178132092
Molecular FormulaC23H25F2N3O4
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Namemethyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate
SMILESCCC1Oc2ccc(CN3CCC(c4ccc(C(=O)OC)nc4F)CC3)c(F)c2NC1=O
InChIInChI=1S/C23H25F2N3O4/c1-3-17-22(29)27-20-18(32-17)7-4-14(19(20)24)12-28-10-8-13(9-11-28)15-5-6-16(23(30)31-2)26-21(15)25/h4-7,13,17H,3,8-12H2,1-2H3,(H,27,29)
InChIKeyLOEKYGCTGBCCLX-UHFFFAOYSA-N
XLogP3.64
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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
5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]azetidin-3-yl]oxy-6-fluoro-N'-methylpyridine-2-carbohydrazide
CID 178131849
5-[4-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazin-1-yl]-N',N'-dimethylpyridine-2-carbohydrazide
CID 178132130
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
5-[4-[[(2R)-2-ethyl-5-methoxy-3-oxo-4H-1,4-benzoxazin-6-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
CID 169189763
5-[4-[[(3R)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[3,4-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide;molecular hydrogen
CID 169189612
CID 177234559
CID 177234559
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-[4-[[(3S)-3-ethyl-8-fluoro-2-oxo-1H-pyrido[2,3-b][1,4]oxazin-7-yl]methyl]piperazin-1-yl]-4-fluoro-N-methylpyrimidine-2-carboxamide
CID 169189617
6-fluoro-5-[4-[(6-fluoro-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
CID 169266052
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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate?
The IUPAC name of 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) is methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate is CCC1Oc2ccc(CN3CCC(c4ccc(C(=O)OC)nc4F)CC3)c(F)c2NC1=O.
What is the InChIKey of methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate?
The InChIKey is LOEKYGCTGBCCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O4/c1-3-17-22(29)27-20-18(32-17)7-4-14(19(20)24)12-28-10-8-13(9-11-28)15-5-6-16(23(30)31-2)26-21(15)25/h4-7,13,17H,3,8-12H2,1-2H3,(H,27,29).
What are the key properties of methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate?
methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[(2-ethyl-5-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperidin-4-yl]-6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 178132092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).