7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

C24H17ClF5N3O3S — CID 134484281

IUPAC7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC[C@@H](N1CNn2c(c(O)c(=O)c(Cl)c2-c2cc(F)c(F)c3c2Cc2ccccc2SC3)C1=O)C(F)(F)F
InChIInChI=1S/C24H17ClF5N3O3S/c1-10(24(28,29)30)32-9-31-33-19(17(25)21(34)22(35)20(33)23(32)36)13-7-15(26)18(27)14-8-37-16-5-3-2-4-11(16)6-12(13)14/h2-5,7,10,31,35H,6,8-9H2,1H3/t10-/m1/s1
InChIKeyRUJBRZMFUCRHMR-SNVBAGLBSA-N
MW557.93 g/mol
LogP5.26
Rot. Bonds2

About 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione

7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 134484281) has the molecular formula C24H17ClF5N3O3S and a molecular weight of 557.93 g/mol. Its IUPAC name is 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID134484281
Molecular FormulaC24H17ClF5N3O3S
Molecular Weight557.93 g/mol
Exact Mass557.06
IUPAC Name7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESC[C@@H](N1CNn2c(c(O)c(=O)c(Cl)c2-c2cc(F)c(F)c3c2Cc2ccccc2SC3)C1=O)C(F)(F)F
InChIInChI=1S/C24H17ClF5N3O3S/c1-10(24(28,29)30)32-9-31-33-19(17(25)21(34)22(35)20(33)23(32)36)13-7-15(26)18(27)14-8-37-16-5-3-2-4-11(16)6-12(13)14/h2-5,7,10,31,35H,6,8-9H2,1H3/t10-/m1/s1
InChIKeyRUJBRZMFUCRHMR-SNVBAGLBSA-N
XLogP5.26
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.93
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 134484281) is 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is C[C@@H](N1CNn2c(c(O)c(=O)c(Cl)c2-c2cc(F)c(F)c3c2Cc2ccccc2SC3)C1=O)C(F)(F)F.
What is the InChIKey of 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is RUJBRZMFUCRHMR-SNVBAGLBSA-N. The full InChI is InChI=1S/C24H17ClF5N3O3S/c1-10(24(28,29)30)32-9-31-33-19(17(25)21(34)22(35)20(33)23(32)36)13-7-15(26)18(27)14-8-37-16-5-3-2-4-11(16)6-12(13)14/h2-5,7,10,31,35H,6,8-9H2,1H3/t10-/m1/s1.
What are the key properties of 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione?
7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 557.93 g/mol, XLogP of 5.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-(7,8-difluoro-6,11-dihydrobenzo[c][1]benzothiepin-10-yl)-5-hydroxy-3-[(2R)-1,1,1-trifluoropropan-2-yl]-1,2-dihydropyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 134484281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).