(E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid

C23H16FN3O3 — CID 20790987

IUPAC(E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2c(cc1F)c(=O)cc(Nc1ccccc1)n2-c1ccccc1
InChIInChI=1S/C23H16FN3O3/c24-18-13-17-20(28)14-21(25-15-7-3-1-4-8-15)27(16-9-5-2-6-10-16)23(17)26-19(18)11-12-22(29)30/h1-14,25H,(H,29,30)/b12-11+
InChIKeyBDNINOMKUPJFQZ-VAWYXSNFSA-N
MW401.40 g/mol
LogP4.37
Rot. Bonds5

About (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid

(E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid (PubChem CID 20790987) has the molecular formula C23H16FN3O3 and a molecular weight of 401.40 g/mol. Its IUPAC name is (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid
PubChem CID20790987
Molecular FormulaC23H16FN3O3
Molecular Weight401.40 g/mol
Exact Mass401.12
IUPAC Name(E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1nc2c(cc1F)c(=O)cc(Nc1ccccc1)n2-c1ccccc1
InChIInChI=1S/C23H16FN3O3/c24-18-13-17-20(28)14-21(25-15-7-3-1-4-8-15)27(16-9-5-2-6-10-16)23(17)26-19(18)11-12-22(29)30/h1-14,25H,(H,29,30)/b12-11+
InChIKeyBDNINOMKUPJFQZ-VAWYXSNFSA-N
XLogP4.37
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid (CID 20790987) is (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid is O=C(O)/C=C/c1nc2c(cc1F)c(=O)cc(Nc1ccccc1)n2-c1ccccc1.
What is the InChIKey of (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid?
The InChIKey is BDNINOMKUPJFQZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C23H16FN3O3/c24-18-13-17-20(28)14-21(25-15-7-3-1-4-8-15)27(16-9-5-2-6-10-16)23(17)26-19(18)11-12-22(29)30/h1-14,25H,(H,29,30)/b12-11+.
What are the key properties of (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid?
(E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid has a molecular weight of 401.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-anilino-3-fluoro-5-oxo-8-phenyl-1,8-naphthyridin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 20790987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).