[5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone

C35H30F4N2O4S — CID 75289351

IUPAC[5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone
SMILESCC1(C)CC2=C(C(c3ccc(C(F)(F)Cc4ccccc4)cc3F)N(C(=O)c3ccccc3F)c3cccc(O)c3N2)S(=O)(=O)C1
InChIInChI=1S/C35H30F4N2O4S/c1-34(2)19-27-32(46(44,45)20-34)31(23-16-15-22(17-26(23)37)35(38,39)18-21-9-4-3-5-10-21)41(28-13-8-14-29(42)30(28)40-27)33(43)24-11-6-7-12-25(24)36/h3-17,31,40,42H,18-20H2,1-2H3
InChIKeyOUVRYHURJRADBQ-UHFFFAOYSA-N
MW650.69 g/mol
LogP7.87
Rot. Bonds5

About [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone

[5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone (PubChem CID 75289351) has the molecular formula C35H30F4N2O4S and a molecular weight of 650.69 g/mol. Its IUPAC name is [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone
PubChem CID75289351
Molecular FormulaC35H30F4N2O4S
Molecular Weight650.69 g/mol
Exact Mass650.19
IUPAC Name[5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone
SMILESCC1(C)CC2=C(C(c3ccc(C(F)(F)Cc4ccccc4)cc3F)N(C(=O)c3ccccc3F)c3cccc(O)c3N2)S(=O)(=O)C1
InChIInChI=1S/C35H30F4N2O4S/c1-34(2)19-27-32(46(44,45)20-34)31(23-16-15-22(17-26(23)37)35(38,39)18-21-9-4-3-5-10-21)41(28-13-8-14-29(42)30(28)40-27)33(43)24-11-6-7-12-25(24)36/h3-17,31,40,42H,18-20H2,1-2H3
InChIKeyOUVRYHURJRADBQ-UHFFFAOYSA-N
XLogP7.87
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone (CID 75289351) is [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone is CC1(C)CC2=C(C(c3ccc(C(F)(F)Cc4ccccc4)cc3F)N(C(=O)c3ccccc3F)c3cccc(O)c3N2)S(=O)(=O)C1.
What is the InChIKey of [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone?
The InChIKey is OUVRYHURJRADBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N2O4S/c1-34(2)19-27-32(46(44,45)20-34)31(23-16-15-22(17-26(23)37)35(38,39)18-21-9-4-3-5-10-21)41(28-13-8-14-29(42)30(28)40-27)33(43)24-11-6-7-12-25(24)36/h3-17,31,40,42H,18-20H2,1-2H3.
What are the key properties of [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone?
[5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone has a molecular weight of 650.69 g/mol, XLogP of 7.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(1,1-difluoro-2-phenylethyl)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 75289351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).