6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one

C25H14F3N3O2 — CID 73212037

IUPAC6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one
SMILESO=C(/C=C/c1nc2ccc(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O
InChIInChI=1S/C25H14F3N3O2/c26-14-3-1-13(2-4-14)23-17-11-15(27)5-7-18(17)31-25(33)24(23)21(32)9-10-22-29-19-8-6-16(28)12-20(19)30-22/h1-12H,(H,29,30)(H,31,33)/b10-9+
InChIKeyRUIDYVRUBNTCRS-MDZDMXLPSA-N
MW445.40 g/mol
LogP5.38
Rot. Bonds4

About 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one

6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one (PubChem CID 73212037) has the molecular formula C25H14F3N3O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one
PubChem CID73212037
Molecular FormulaC25H14F3N3O2
Molecular Weight445.40 g/mol
Exact Mass445.10
IUPAC Name6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one
SMILESO=C(/C=C/c1nc2ccc(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O
InChIInChI=1S/C25H14F3N3O2/c26-14-3-1-13(2-4-14)23-17-11-15(27)5-7-18(17)31-25(33)24(23)21(32)9-10-22-29-19-8-6-16(28)12-20(19)30-22/h1-12H,(H,29,30)(H,31,33)/b10-9+
InChIKeyRUIDYVRUBNTCRS-MDZDMXLPSA-N
XLogP5.38
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.40
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one?
The IUPAC name of 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one (CID 73212037) is 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one.
What is the SMILES notation for 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one?
The canonical SMILES for 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one is O=C(/C=C/c1nc2ccc(F)cc2[nH]1)c1c(-c2ccc(F)cc2)c2cc(F)ccc2[nH]c1=O.
What is the InChIKey of 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one?
The InChIKey is RUIDYVRUBNTCRS-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H14F3N3O2/c26-14-3-1-13(2-4-14)23-17-11-15(27)5-7-18(17)31-25(33)24(23)21(32)9-10-22-29-19-8-6-16(28)12-20(19)30-22/h1-12H,(H,29,30)(H,31,33)/b10-9+.
What are the key properties of 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one?
6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one has a molecular weight of 445.40 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[(E)-3-(6-fluoro-1H-benzimidazol-2-yl)prop-2-enoyl]-4-(4-fluorophenyl)-1H-quinolin-2-one is sourced from PubChem (CID 73212037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).