(E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid

C17H17FN2O2 — CID 82451534

IUPAC(E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid
SMILESCCN1CCc2nc3ccc(F)cc3c(/C=C/C(=O)O)c2C1
InChIInChI=1S/C17H17FN2O2/c1-2-20-8-7-16-14(10-20)12(4-6-17(21)22)13-9-11(18)3-5-15(13)19-16/h3-6,9H,2,7-8,10H2,1H3,(H,21,22)/b6-4+
InChIKeyPXNCOCSXJFWCKW-GQCTYLIASA-N
MW300.33 g/mol
LogP2.85
Rot. Bonds3

About (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid

(E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid (PubChem CID 82451534) has the molecular formula C17H17FN2O2 and a molecular weight of 300.33 g/mol. Its IUPAC name is (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid
PubChem CID82451534
Molecular FormulaC17H17FN2O2
Molecular Weight300.33 g/mol
Exact Mass300.13
IUPAC Name(E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid
SMILESCCN1CCc2nc3ccc(F)cc3c(/C=C/C(=O)O)c2C1
InChIInChI=1S/C17H17FN2O2/c1-2-20-8-7-16-14(10-20)12(4-6-17(21)22)13-9-11(18)3-5-15(13)19-16/h3-6,9H,2,7-8,10H2,1H3,(H,21,22)/b6-4+
InChIKeyPXNCOCSXJFWCKW-GQCTYLIASA-N
XLogP2.85
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid with MolForge

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Related Compounds

2-ethyl-7,9-difluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylic acid
CID 61360264
2-ethyl-8-methyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbohydrazide
CID 82450420
1-(2-ethyl-7,8-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)ethanone
CID 82451050
N-(2,6-difluorophenyl)-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108792780
phenacyl 2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxylate
CID 23999629
8-chloro-2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbothioamide
CID 82451410
7-fluoro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid
CID 865221
2-ethyl-7,9-dimethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carbohydrazide
CID 82450941
2-ethyl-N-(3-methylbutyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 108804812
1-(2,8-diethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-N-methylmethanamine
CID 82450513
(2-ethyl-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)-[4-(4-methylquinolin-2-yl)piperazin-1-yl]methanone
CID 108742651
2-ethyl-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-3,4-dihydro-1H-benzo[b][1,6]naphthyridine-10-carboxamide
CID 25499771

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid (CID 82451534) is (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid is CCN1CCc2nc3ccc(F)cc3c(/C=C/C(=O)O)c2C1.
What is the InChIKey of (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid?
The InChIKey is PXNCOCSXJFWCKW-GQCTYLIASA-N. The full InChI is InChI=1S/C17H17FN2O2/c1-2-20-8-7-16-14(10-20)12(4-6-17(21)22)13-9-11(18)3-5-15(13)19-16/h3-6,9H,2,7-8,10H2,1H3,(H,21,22)/b6-4+.
What are the key properties of (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid?
(E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid has a molecular weight of 300.33 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-8-fluoro-3,4-dihydro-1H-benzo[b][1,6]naphthyridin-10-yl)prop-2-enoic acid is sourced from PubChem (CID 82451534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).