3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one

C21H19FN2OS2 — CID 67517712

IUPAC3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one
SMILESO=C1c2ccc(F)cc2CCC2CCC(c3nc(-c4ccsc4)cs3)CN12
InChIInChI=1S/C21H19FN2OS2/c22-16-3-6-18-13(9-16)1-4-17-5-2-14(10-24(17)21(18)25)20-23-19(12-27-20)15-7-8-26-11-15/h3,6-9,11-12,14,17H,1-2,4-5,10H2
InChIKeyJFBFPFOXNRDMMY-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.35
Rot. Bonds2

About 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one

3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one (PubChem CID 67517712) has the molecular formula C21H19FN2OS2 and a molecular weight of 398.53 g/mol. Its IUPAC name is 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one.

Molecular Properties

Compound Name3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one
PubChem CID67517712
Molecular FormulaC21H19FN2OS2
Molecular Weight398.53 g/mol
Exact Mass398.09
IUPAC Name3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one
SMILESO=C1c2ccc(F)cc2CCC2CCC(c3nc(-c4ccsc4)cs3)CN12
InChIInChI=1S/C21H19FN2OS2/c22-16-3-6-18-13(9-16)1-4-17-5-2-14(10-24(17)21(18)25)20-23-19(12-27-20)15-7-8-26-11-15/h3,6-9,11-12,14,17H,1-2,4-5,10H2
InChIKeyJFBFPFOXNRDMMY-UHFFFAOYSA-N
XLogP5.35
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one?
The IUPAC name of 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one (CID 67517712) is 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one.
What is the SMILES notation for 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one?
The canonical SMILES for 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one is O=C1c2ccc(F)cc2CCC2CCC(c3nc(-c4ccsc4)cs3)CN12.
What is the InChIKey of 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one?
The InChIKey is JFBFPFOXNRDMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2OS2/c22-16-3-6-18-13(9-16)1-4-17-5-2-14(10-24(17)21(18)25)20-23-19(12-27-20)15-7-8-26-11-15/h3,6-9,11-12,14,17H,1-2,4-5,10H2.
What are the key properties of 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one?
3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one has a molecular weight of 398.53 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-9-(4-thiophen-3-yl-1,3-thiazol-2-yl)-6,6a,7,8,9,10-hexahydro-5H-pyrido[1,2-b][2]benzazepin-12-one is sourced from PubChem (CID 67517712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).