1-[(11R)-8-bromo-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

C24H19BrF3N3O3S — CID 70368875

IUPAC1-[(11R)-8-bromo-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
SMILESC[C@@H](N1CN([C@@H]2c3ccc(Br)cc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C24H19BrF3N3O3S/c1-13(24(26,27)28)29-12-31(30-9-8-18(32)22(33)21(30)23(29)34)20-16-7-6-15(25)10-14(16)11-35-19-5-3-2-4-17(19)20/h2-10,13,20,33H,11-12H2,1H3/t13-,20-/m1/s1
InChIKeyWWJJHERYDQHTPV-ZUOKHONESA-N
MW566.40 g/mol
LogP5.01
Rot. Bonds2

About 1-[(11R)-8-bromo-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-[(11R)-8-bromo-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 70368875) has the molecular formula C24H19BrF3N3O3S and a molecular weight of 566.40 g/mol. Its IUPAC name is 1-[(11R)-8-bromo-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 Name1-[(11R)-8-bromo-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 CID70368875
Molecular FormulaC24H19BrF3N3O3S
Molecular Weight566.40 g/mol
Exact Mass565.03
IUPAC Name1-[(11R)-8-bromo-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
SMILESC[C@@H](N1CN([C@@H]2c3ccc(Br)cc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C24H19BrF3N3O3S/c1-13(24(26,27)28)29-12-31(30-9-8-18(32)22(33)21(30)23(29)34)20-16-7-6-15(25)10-14(16)11-35-19-5-3-2-4-17(19)20/h2-10,13,20,33H,11-12H2,1H3/t13-,20-/m1/s1
InChIKeyWWJJHERYDQHTPV-ZUOKHONESA-N
XLogP5.01
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(11R)-8-bromo-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(11R)-8-bromo-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-[(11R)-8-bromo-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 70368875) is 1-[(11R)-8-bromo-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-[(11R)-8-bromo-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-[(11R)-8-bromo-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([C@@H]2c3ccc(Br)cc3CSc3ccccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F.
What is the InChIKey of 1-[(11R)-8-bromo-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 WWJJHERYDQHTPV-ZUOKHONESA-N. The full InChI is InChI=1S/C24H19BrF3N3O3S/c1-13(24(26,27)28)29-12-31(30-9-8-18(32)22(33)21(30)23(29)34)20-16-7-6-15(25)10-14(16)11-35-19-5-3-2-4-17(19)20/h2-10,13,20,33H,11-12H2,1H3/t13-,20-/m1/s1.
What are the key properties of 1-[(11R)-8-bromo-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-[(11R)-8-bromo-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 566.40 g/mol, XLogP of 5.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11R)-8-bromo-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 70368875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).