methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate

C22H21FN4O4 — CID 178131948

IUPACmethyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate
SMILESCCc1cc2ncc(CN3CC=C(c4ccc(C(=O)OC)nc4F)CO3)cc2[nH]c1=O
InChIInChI=1S/C22H21FN4O4/c1-3-14-9-18-19(26-21(14)28)8-13(10-24-18)11-27-7-6-15(12-31-27)16-4-5-17(22(29)30-2)25-20(16)23/h4-6,8-10H,3,7,11-12H2,1-2H3,(H,26,28)
InChIKeyJEJAHMFATIXCHY-UHFFFAOYSA-N
MW424.43 g/mol
LogP2.64
Rot. Bonds5

About methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate

methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate (PubChem CID 178131948) has the molecular formula C22H21FN4O4 and a molecular weight of 424.43 g/mol. Its IUPAC name is methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate
PubChem CID178131948
Molecular FormulaC22H21FN4O4
Molecular Weight424.43 g/mol
Exact Mass424.15
IUPAC Namemethyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate
SMILESCCc1cc2ncc(CN3CC=C(c4ccc(C(=O)OC)nc4F)CO3)cc2[nH]c1=O
InChIInChI=1S/C22H21FN4O4/c1-3-14-9-18-19(26-21(14)28)8-13(10-24-18)11-27-7-6-15(12-31-27)16-4-5-17(22(29)30-2)25-20(16)23/h4-6,8-10H,3,7,11-12H2,1-2H3,(H,26,28)
InChIKeyJEJAHMFATIXCHY-UHFFFAOYSA-N
XLogP2.64
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate with MolForge

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Related Compounds

Ethyl 3-[(3-{[2-(ethoxycarbonyl)-3-pyridinyl]amino}-3-oxopropanoyl)amino]-2-pyridinecarboxylate
CID 584972
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937654
Methyl 6-[(quinolin-3-ylamino)carbonyl]pyridine-2-carboxylate
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(RS)-4-Fluoro-N-(6-morpholin-2-yl-3-pyridyl)benzamide
CID 118484428
Methyl 6-(quinolin-3-ylcarbamoyl)pyridine-2-carboxylate
CID 3240299
ethyl 6-oxo-5H-benzo[c][1,7]naphthyridine-2-carboxylate
CID 4713457
methyl 5-[4-[(2S)-2-[(2-phenylacetyl)amino]-6-(prop-2-enoylamino)hexanoyl]piperazin-1-yl]pyridine-2-carboxylate
CID 145968505
{3-[(2,5-Dimethylanilino)carbonyl]-2-pyrazinyl}methyl 3-fluorobenzoate
CID 6625176
Penicolinate A
CID 71521891
Penicolinate C
CID 71521893
[5-Fluoro-2-(pyridine-2-carbonylamino)phenyl]methyl acetate
CID 72723006
{3-[(2,4-Difluoroanilino)carbonyl]-2-pyrazinyl}methyl benzoate
CID 20866816

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate (CID 178131948) is methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate is CCc1cc2ncc(CN3CC=C(c4ccc(C(=O)OC)nc4F)CO3)cc2[nH]c1=O.
What is the InChIKey of methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate?
The InChIKey is JEJAHMFATIXCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4/c1-3-14-9-18-19(26-21(14)28)8-13(10-24-18)11-27-7-6-15(12-31-27)16-4-5-17(22(29)30-2)25-20(16)23/h4-6,8-10H,3,7,11-12H2,1-2H3,(H,26,28).
What are the key properties of methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate?
methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate has a molecular weight of 424.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]-3,6-dihydrooxazin-5-yl]-6-fluoropyridine-2-carboxylate is sourced from PubChem (CID 178131948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).