1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one

C23H23FN4O3 — CID 175146812

IUPAC1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one
SMILESCCn1cc(C(=O)C=Cc2ccc(O)cc2)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIInChI=1S/C23H23FN4O3/c1-2-27-14-18(20(30)8-5-15-3-6-16(29)7-4-15)21(31)17-13-19(24)23(26-22(17)27)28-11-9-25-10-12-28/h3-8,13-14,25,29H,2,9-12H2,1H3
InChIKeyICIVNVDIBJTQQI-UHFFFAOYSA-N
MW422.46 g/mol
LogP2.57
Rot. Bonds5

About 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one

1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one (PubChem CID 175146812) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one
PubChem CID175146812
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one
SMILESCCn1cc(C(=O)C=Cc2ccc(O)cc2)c(=O)c2cc(F)c(N3CCNCC3)nc21
InChIInChI=1S/C23H23FN4O3/c1-2-27-14-18(20(30)8-5-15-3-6-16(29)7-4-15)21(31)17-13-19(24)23(26-22(17)27)28-11-9-25-10-12-28/h3-8,13-14,25,29H,2,9-12H2,1H3
InChIKeyICIVNVDIBJTQQI-UHFFFAOYSA-N
XLogP2.57
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 25228872
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-(3-pyridin-3-ylprop-2-enoyl)-1,8-naphthyridin-4-one
CID 175119351
6-chloro-1-ethyl-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 3057924
1-cyclopropyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-ylquinolin-4-one
CID 175129641
7-(3-amino-3-methylazetidin-1-yl)-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
CID 10336126
7-(4-acetylpiperazin-1-yl)-1-ethyl-6-fluoro-3-[3-(4-fluorophenyl)prop-2-enoyl]quinolin-4-one
CID 175127626
[2-azido-1-(1-azidopropan-2-yloxycarbonyloxy)ethyl] 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-yl-1,8-naphthyridine-3-carboxylate
CID 122662187
7-(4-acetyl-3-methylpiperazin-1-yl)-1-ethyl-6,8-difluoro-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]quinolin-4-one
CID 175132181
1-ethyl-6-fluoro-4-oxo-7-(4-phenylmethoxycarbonylpiperazin-1-yl)-1,8-naphthyridine-3-carboxylic acid
CID 122676814
(6-chloro-1-ethyl-4-oxo-7-piperazin-1-yl-1,8-naphthyridin-3-yl) hydrogen carbonate
CID 70563744
1-cyclopropyl-6-fluoro-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-8-methoxy-7-(3-methylpiperazin-1-yl)quinolin-4-one
CID 175132720
6-fluoro-4-oxo-7-piperazin-1-yl-1-prop-1-en-2-yl-1,8-naphthyridine-3-carboxylic acid
CID 14041766

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one?
The IUPAC name of 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one (CID 175146812) is 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one.
What is the SMILES notation for 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one?
The canonical SMILES for 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one is CCn1cc(C(=O)C=Cc2ccc(O)cc2)c(=O)c2cc(F)c(N3CCNCC3)nc21.
What is the InChIKey of 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one?
The InChIKey is ICIVNVDIBJTQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-2-27-14-18(20(30)8-5-15-3-6-16(29)7-4-15)21(31)17-13-19(24)23(26-22(17)27)28-11-9-25-10-12-28/h3-8,13-14,25,29H,2,9-12H2,1H3.
What are the key properties of 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one?
1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one has a molecular weight of 422.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-fluoro-3-[3-(4-hydroxyphenyl)prop-2-enoyl]-7-piperazin-1-yl-1,8-naphthyridin-4-one is sourced from PubChem (CID 175146812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).