6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one

C24H21F2N3O2 — CID 142225034

IUPAC6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one
SMILESCCOc1nc(C)cc2c1CC(=O)C=C(Nc1cccc(F)c1)N2c1cccc(F)c1
InChIInChI=1S/C24H21F2N3O2/c1-3-31-24-21-13-20(30)14-23(28-18-8-4-6-16(25)11-18)29(22(21)10-15(2)27-24)19-9-5-7-17(26)12-19/h4-12,14,28H,3,13H2,1-2H3
InChIKeyFTISDQMPUQJRGV-UHFFFAOYSA-N
MW421.45 g/mol
LogP5.28
Rot. Bonds5

About 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one

6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one (PubChem CID 142225034) has the molecular formula C24H21F2N3O2 and a molecular weight of 421.45 g/mol. Its IUPAC name is 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one.

Molecular Properties

Compound Name6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one
PubChem CID142225034
Molecular FormulaC24H21F2N3O2
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one
SMILESCCOc1nc(C)cc2c1CC(=O)C=C(Nc1cccc(F)c1)N2c1cccc(F)c1
InChIInChI=1S/C24H21F2N3O2/c1-3-31-24-21-13-20(30)14-23(28-18-8-4-6-16(25)11-18)29(22(21)10-15(2)27-24)19-9-5-7-17(26)12-19/h4-12,14,28H,3,13H2,1-2H3
InChIKeyFTISDQMPUQJRGV-UHFFFAOYSA-N
XLogP5.28
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.45
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one?
The IUPAC name of 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one (CID 142225034) is 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one.
What is the SMILES notation for 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one?
The canonical SMILES for 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one is CCOc1nc(C)cc2c1CC(=O)C=C(Nc1cccc(F)c1)N2c1cccc(F)c1.
What is the InChIKey of 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one?
The InChIKey is FTISDQMPUQJRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O2/c1-3-31-24-21-13-20(30)14-23(28-18-8-4-6-16(25)11-18)29(22(21)10-15(2)27-24)19-9-5-7-17(26)12-19/h4-12,14,28H,3,13H2,1-2H3.
What are the key properties of 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one?
6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one has a molecular weight of 421.45 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-(3-fluoroanilino)-1-(3-fluorophenyl)-8-methyl-5H-pyrido[4,3-b]azepin-4-one is sourced from PubChem (CID 142225034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).