tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate

C18H23FN2O4 — CID 157431598

IUPACtert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
SMILESCC(C)(C)OC(=O)CC/C(=C\F)COc1cnc2c(c1)CCNC2=O
InChIInChI=1S/C18H23FN2O4/c1-18(2,3)25-15(22)5-4-12(9-19)11-24-14-8-13-6-7-20-17(23)16(13)21-10-14/h8-10H,4-7,11H2,1-3H3,(H,20,23)/b12-9+
InChIKeyMELMIDVHHWGEMH-FMIVXFBMSA-N
MW350.39 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate

tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate (PubChem CID 157431598) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
PubChem CID157431598
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Nametert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
SMILESCC(C)(C)OC(=O)CC/C(=C\F)COc1cnc2c(c1)CCNC2=O
InChIInChI=1S/C18H23FN2O4/c1-18(2,3)25-15(22)5-4-12(9-19)11-24-14-8-13-6-7-20-17(23)16(13)21-10-14/h8-10H,4-7,11H2,1-3H3,(H,20,23)/b12-9+
InChIKeyMELMIDVHHWGEMH-FMIVXFBMSA-N
XLogP2.72
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (E)-4-(bromomethyl)-5-fluoropent-4-enoate;tert-butyl (E)-4-[(6-cyclopropyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl)oxymethyl]-5-fluoropent-4-enoate;6-cyclopropyl-3-hydroxy-5H-pyrrolo[3,4-b]pyridin-7-one
CID 157367284
tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
CID 159327454
tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate
CID 147594600
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
CID 159327453
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-2,3-dihydroisoindol-5-yl)oxymethyl]prop-2-enyl]carbamate
CID 138670768
6-[(2E)-2-(fluoromethylidene)butoxy]-3,4-dihydro-2H-2,7-naphthyridin-1-one
CID 161396154
tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 157271912
tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 160803357
7-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-3,4-dihydro-2H-isoquinolin-1-one;2,2,2-trifluoroacetic acid
CID 146417817
tert-butyl N-[(E)-3-fluoro-2-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxymethyl]prop-2-enyl]carbamate;2-cyclopropyl-6-[(2E)-2-(fluoromethylidene)butoxy]-3,4-dihydroisoquinolin-1-one
CID 159495695
tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
CID 161410788

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate?
The IUPAC name of tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate (CID 157431598) is tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate.
What is the SMILES notation for tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate?
The canonical SMILES for tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate is CC(C)(C)OC(=O)CC/C(=C\F)COc1cnc2c(c1)CCNC2=O.
What is the InChIKey of tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate?
The InChIKey is MELMIDVHHWGEMH-FMIVXFBMSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-18(2,3)25-15(22)5-4-12(9-19)11-24-14-8-13-6-7-20-17(23)16(13)21-10-14/h8-10H,4-7,11H2,1-3H3,(H,20,23)/b12-9+.
What are the key properties of tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate?
tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate has a molecular weight of 350.39 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate is sourced from PubChem (CID 157431598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).