1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C24H18ClF4N3O3S — CID 134484096

About 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134484096) has the molecular formula C24H18ClF4N3O3S and a molecular weight of 539.94 g/mol. Its IUPAC name is 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

• Compound Name: 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• PubChem CID: 134484096
• Molecular Formula: C24H18ClF4N3O3S
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.07
• IUPAC Name: 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
• SMILES: C[C@@H](N1CN(C2c3ccc(Cl)cc3SCc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
• InChI: InChI=1S/C24H18ClF4N3O3S/c1-12(24(27,28)29)30-11-32(31-8-7-18(33)22(34)21(31)23(30)35)20-14-3-2-4-17(26)16(14)10-36-19-9-13(25)5-6-15(19)20/h2-9,12,20,34H,10-11H2,1H3/t12-,20?/m1/s1
• InChIKey: LBCOSEDXUSLXTC-ZRIYNBNISA-N
• XLogP: 5.04
• TPSA: 65.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The IUPAC name of 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134484096) is 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

What is the SMILES notation for 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The canonical SMILES for 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is C[C@@H](N1CN(C2c3ccc(Cl)cc3SCc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F.

What is the InChIKey of 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

The InChIKey is LBCOSEDXUSLXTC-ZRIYNBNISA-N. The full InChI is InChI=1S/C24H18ClF4N3O3S/c1-12(24(27,28)29)30-11-32(31-8-7-18(33)22(34)21(31)23(30)35)20-14-3-2-4-17(26)16(14)10-36-19-9-13(25)5-6-15(19)20/h2-9,12,20,34H,10-11H2,1H3/t12-,20?/m1/s1.

What are the key properties of 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?

1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 539.94 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-7-fluoro-6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134484096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).