1-[(11S)-4-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

C24H19F4N3O3S — CID 70368529

IUPAC1-[(11S)-4-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
SMILESC[C@@H](N1CN([C@H]2c3ccccc3CSc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C24H19F4N3O3S/c1-13(24(26,27)28)29-12-31(30-10-9-18(32)21(33)20(30)23(29)34)19-15-6-3-2-5-14(15)11-35-22-16(19)7-4-8-17(22)25/h2-10,13,19,33H,11-12H2,1H3/t13-,19+/m1/s1
InChIKeyLYEXOALEOUEDNQ-YJYMSZOUSA-N
MW505.49 g/mol
LogP4.39
Rot. Bonds2

About 1-[(11S)-4-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-[(11S)-4-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 70368529) has the molecular formula C24H19F4N3O3S and a molecular weight of 505.49 g/mol. Its IUPAC name is 1-[(11S)-4-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 Name1-[(11S)-4-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 CID70368529
Molecular FormulaC24H19F4N3O3S
Molecular Weight505.49 g/mol
Exact Mass505.11
IUPAC Name1-[(11S)-4-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
SMILESC[C@@H](N1CN([C@H]2c3ccccc3CSc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F
InChIInChI=1S/C24H19F4N3O3S/c1-13(24(26,27)28)29-12-31(30-10-9-18(32)21(33)20(30)23(29)34)19-15-6-3-2-5-14(15)11-35-22-16(19)7-4-8-17(22)25/h2-10,13,19,33H,11-12H2,1H3/t13-,19+/m1/s1
InChIKeyLYEXOALEOUEDNQ-YJYMSZOUSA-N
XLogP4.39
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(11S)-4-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(11S)-4-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-[(11S)-4-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 70368529) is 1-[(11S)-4-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-[(11S)-4-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-[(11S)-4-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([C@H]2c3ccccc3CSc3c(F)cccc32)n2ccc(=O)c(O)c2C1=O)C(F)(F)F.
What is the InChIKey of 1-[(11S)-4-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 LYEXOALEOUEDNQ-YJYMSZOUSA-N. The full InChI is InChI=1S/C24H19F4N3O3S/c1-13(24(26,27)28)29-12-31(30-10-9-18(32)21(33)20(30)23(29)34)19-15-6-3-2-5-14(15)11-35-22-16(19)7-4-8-17(22)25/h2-10,13,19,33H,11-12H2,1H3/t13-,19+/m1/s1.
What are the key properties of 1-[(11S)-4-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-[(11S)-4-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 505.49 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S)-4-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 70368529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).