ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate

C15H18ClFN2O3 — CID 129248639

IUPACethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate
SMILESCCOC(=O)C1(CF)Cc2ncc(Cl)cc2N2CCOCC21
InChIInChI=1S/C15H18ClFN2O3/c1-2-22-14(20)15(9-17)6-11-12(5-10(16)7-18-11)19-3-4-21-8-13(15)19/h5,7,13H,2-4,6,8-9H2,1H3
InChIKeyWWRQIZKDDMZLBQ-UHFFFAOYSA-N
MW328.77 g/mol
LogP2.02
Rot. Bonds3

About ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate

ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate (PubChem CID 129248639) has the molecular formula C15H18ClFN2O3 and a molecular weight of 328.77 g/mol. Its IUPAC name is ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate
PubChem CID129248639
Molecular FormulaC15H18ClFN2O3
Molecular Weight328.77 g/mol
Exact Mass328.10
IUPAC Nameethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate
SMILESCCOC(=O)C1(CF)Cc2ncc(Cl)cc2N2CCOCC21
InChIInChI=1S/C15H18ClFN2O3/c1-2-22-14(20)15(9-17)6-11-12(5-10(16)7-18-11)19-3-4-21-8-13(15)19/h5,7,13H,2-4,6,8-9H2,1H3
InChIKeyWWRQIZKDDMZLBQ-UHFFFAOYSA-N
XLogP2.02
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.77
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 5-(fluoromethyl)-9-methyl-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate
CID 145333064
[(4aR,5R)-9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridin-5-yl]methanol
CID 129272346
4-(3-amino-5-chloro-2-pyridinyl)-N-propylmorpholine-3-carboxamide
CID 83106772
4-(5-chloro-3-fluoro-2-pyridinyl)-3-methylmorpholine
CID 79727473
5-chloro-3-morpholin-4-ylpyridine-2-carboxamide
CID 166656624
ethyl 4-[(4-chlorophenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxylate
CID 45231554
ethyl 2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorocyclopentane-1-carboxylate
CID 68893767
ethyl 2-(3-aminomorpholin-4-yl)benzoate
CID 174958106
cis-ethyl (1S,2S)-2-(6-chloropyrimidin-4-yl)-1-ethylcyclopropane-1-carboxylate
CID 170693912
ethyl 5-chloro-2-cyclopropylpyridine-3-carboxylate
CID 112694248
4-(2-chloro-6-methylpyrimidin-4-yl)-N-ethylmorpholine-3-carboxamide
CID 83103546
ethyl 3-(5-chloro-3-pyridinyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
CID 118270962

Frequently Asked Questions

What is the IUPAC name of ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate?
The IUPAC name of ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate (CID 129248639) is ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate.
What is the SMILES notation for ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate?
The canonical SMILES for ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate is CCOC(=O)C1(CF)Cc2ncc(Cl)cc2N2CCOCC21.
What is the InChIKey of ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate?
The InChIKey is WWRQIZKDDMZLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN2O3/c1-2-22-14(20)15(9-17)6-11-12(5-10(16)7-18-11)19-3-4-21-8-13(15)19/h5,7,13H,2-4,6,8-9H2,1H3.
What are the key properties of ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate?
ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate has a molecular weight of 328.77 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-chloro-5-(fluoromethyl)-2,4,4a,6-tetrahydro-1H-[1,4]oxazino[4,3-a][1,5]naphthyridine-5-carboxylate is sourced from PubChem (CID 129248639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).