(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

C18H17FN2O2 — CID 24678481

IUPAC(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCc3ncccc32)cc1F
InChIInChI=1S/C18H17FN2O2/c1-23-17-8-6-13(12-14(17)19)7-9-18(22)21-11-3-4-15-16(21)5-2-10-20-15/h2,5-10,12H,3-4,11H2,1H3/b9-7+
InChIKeyHUDPQKWXRQZEAA-VQHVLOKHSA-N
MW312.34 g/mol
LogP3.22
Rot. Bonds3

About (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 24678481) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID24678481
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CCCc3ncccc32)cc1F
InChIInChI=1S/C18H17FN2O2/c1-23-17-8-6-13(12-14(17)19)7-9-18(22)21-11-3-4-15-16(21)5-2-10-20-15/h2,5-10,12H,3-4,11H2,1H3/b9-7+
InChIKeyHUDPQKWXRQZEAA-VQHVLOKHSA-N
XLogP3.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-acetyl-2-methoxyphenyl)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)ethanone
CID 24678440
(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(furan-2-yl)prop-2-en-1-one
CID 24653451
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]pyrrolidin-2-one
CID 765144
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 126781131
1-(1,4-diazepan-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one;hydrochloride
CID 126781130
3-(3,4-diethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 1178477
1-(2,3-dihydroindol-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 85460293
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(Z)-3-(3-amino-4-ethoxyphenyl)-1-(3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
CID 94760311
3-[4-(difluoromethoxy)-3-methoxyphenyl]-1-(2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 3334168
3-(3-fluoro-4-methoxyphenyl)-1-[4-(3-hydroxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 91942078
2-[2-methoxy-4-[(E)-3-oxo-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]prop-1-enyl]phenoxy]acetonitrile
CID 46588653

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 24678481) is (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CCCc3ncccc32)cc1F.
What is the InChIKey of (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is HUDPQKWXRQZEAA-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-23-17-8-6-13(12-14(17)19)7-9-18(22)21-11-3-4-15-16(21)5-2-10-20-15/h2,5-10,12H,3-4,11H2,1H3/b9-7+.
What are the key properties of (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 312.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24678481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).