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

C28H28F3N3O4S — CID 130410761

IUPAC1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)C(O)Oc1c2n(ccc1=O)N([C@H]1c3ccccc3CSc3ccccc31)CN([C@H](C)C(F)(F)F)C2=O
InChIInChI=1S/C28H28F3N3O4S/c1-16(2)27(37)38-25-21(35)12-13-33-24(25)26(36)32(17(3)28(29,30)31)15-34(33)23-19-9-5-4-8-18(19)14-39-22-11-7-6-10-20(22)23/h4-13,16-17,23,27,37H,14-15H2,1-3H3/t17-,23+,27?/m1/s1
InChIKeyRTNWLOLEJDHDLM-VJUUSILPSA-N
MW559.61 g/mol
LogP4.90
Rot. Bonds5

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

1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 130410761) has the molecular formula C28H28F3N3O4S and a molecular weight of 559.61 g/mol. Its IUPAC name is 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-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)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID130410761
Molecular FormulaC28H28F3N3O4S
Molecular Weight559.61 g/mol
Exact Mass559.18
IUPAC Name1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)C(O)Oc1c2n(ccc1=O)N([C@H]1c3ccccc3CSc3ccccc31)CN([C@H](C)C(F)(F)F)C2=O
InChIInChI=1S/C28H28F3N3O4S/c1-16(2)27(37)38-25-21(35)12-13-33-24(25)26(36)32(17(3)28(29,30)31)15-34(33)23-19-9-5-4-8-18(19)14-39-22-11-7-6-10-20(22)23/h4-13,16-17,23,27,37H,14-15H2,1-3H3/t17-,23+,27?/m1/s1
InChIKeyRTNWLOLEJDHDLM-VJUUSILPSA-N
XLogP4.90
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-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)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 130410761) is 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-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)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-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)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)C(O)Oc1c2n(ccc1=O)N([C@H]1c3ccccc3CSc3ccccc31)CN([C@H](C)C(F)(F)F)C2=O.
What is the InChIKey of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is RTNWLOLEJDHDLM-VJUUSILPSA-N. The full InChI is InChI=1S/C28H28F3N3O4S/c1-16(2)27(37)38-25-21(35)12-13-33-24(25)26(36)32(17(3)28(29,30)31)15-34(33)23-19-9-5-4-8-18(19)14-39-22-11-7-6-10-20(22)23/h4-13,16-17,23,27,37H,14-15H2,1-3H3/t17-,23+,27?/m1/s1.
What are the key properties of 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-3-[(2R)-1,1,1-trifluoropropan-2-yl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-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 559.61 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S)-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-5-(1-hydroxy-2-methylpropoxy)-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 130410761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).