methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate

C16H12FNO4 — CID 138675453

IUPACmethyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C(F)=C2
InChIInChI=1S/C16H12FNO4/c1-20-14-6-5-12-15(18-14)11(17)7-9-3-4-10(16(19)21-2)8-13(9)22-12/h3-8H,1-2H3
InChIKeyWOJNCVBBJNFCLA-UHFFFAOYSA-N
MW301.27 g/mol
LogP3.45
Rot. Bonds2

About methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate

methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate (PubChem CID 138675453) has the molecular formula C16H12FNO4 and a molecular weight of 301.27 g/mol. Its IUPAC name is methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate
PubChem CID138675453
Molecular FormulaC16H12FNO4
Molecular Weight301.27 g/mol
Exact Mass301.08
IUPAC Namemethyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C(F)=C2
InChIInChI=1S/C16H12FNO4/c1-20-14-6-5-12-15(18-14)11(17)7-9-3-4-10(16(19)21-2)8-13(9)22-12/h3-8H,1-2H3
InChIKeyWOJNCVBBJNFCLA-UHFFFAOYSA-N
XLogP3.45
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methoxy-5,5-dimethyl-6H-[1]benzoxepino[3,2-b]pyridine-9-carboxylate
CID 155386865
methyl 3-methoxyspiro[6H-[1]benzoxepino[3,2-b]pyridine-5,1'-cyclopropane]-9-carboxylate
CID 138675484
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221
2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
CID 23283091
methyl 3-methoxyisoquinoline-7-carboxylate
CID 126676671
methyl 4-[4-(6-methoxy-2-pyridinyl)phenyl]benzoate
CID 171697651
methyl 2H-chromene-7-carboxylate
CID 22313309
methyl 3,4-bis(trimethylsilyloxy)benzoate
CID 606219
methyl 3-(tert-butylamino)-2-tert-butylimino-1,4-benzoxazine-6-carboxylate
CID 71658404
methyl 3-(3,5-ditert-butyl-4-methoxyphenyl)-2H-chromene-7-carboxylate
CID 67645384
methyl 2-(ethylaminomethyl)-1,3-benzoxazole-5-carboxylate
CID 83949095
methyl 3-(trifluoromethyl)-1,2-benzoxazole-5-carboxylate
CID 91756191

Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate?
The IUPAC name of methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate (CID 138675453) is methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate.
What is the SMILES notation for methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate?
The canonical SMILES for methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate is COC(=O)c1ccc2c(c1)Oc1ccc(OC)nc1C(F)=C2.
What is the InChIKey of methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate?
The InChIKey is WOJNCVBBJNFCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO4/c1-20-14-6-5-12-15(18-14)11(17)7-9-3-4-10(16(19)21-2)8-13(9)22-12/h3-8H,1-2H3.
What are the key properties of methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate?
methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate has a molecular weight of 301.27 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-3-methoxy-[1]benzoxepino[3,2-b]pyridine-9-carboxylate is sourced from PubChem (CID 138675453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).