(2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone

C38H37FN2O6S — CID 25005872

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
SMILESCC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3cccc4c3OC(C)(C)C4)c3cccc(O)c3N2)S(=O)(=O)C1
InChIInChI=1S/C38H37FN2O6S/c1-37(2)20-29-35(48(44,45)22-37)33(26-17-16-25(18-28(26)39)46-21-23-10-6-5-7-11-23)41(30-14-9-15-31(42)32(30)40-29)36(43)27-13-8-12-24-19-38(3,4)47-34(24)27/h5-18,33,40,42H,19-22H2,1-4H3
InChIKeyTZISGSRDPFUKBO-UHFFFAOYSA-N
MW668.79 g/mol
LogP7.69
Rot. Bonds5

About (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone

(2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone (PubChem CID 25005872) has the molecular formula C38H37FN2O6S and a molecular weight of 668.79 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
PubChem CID25005872
Molecular FormulaC38H37FN2O6S
Molecular Weight668.79 g/mol
Exact Mass668.24
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
SMILESCC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3cccc4c3OC(C)(C)C4)c3cccc(O)c3N2)S(=O)(=O)C1
InChIInChI=1S/C38H37FN2O6S/c1-37(2)20-29-35(48(44,45)22-37)33(26-17-16-25(18-28(26)39)46-21-23-10-6-5-7-11-23)41(30-14-9-15-31(42)32(30)40-29)36(43)27-13-8-12-24-19-38(3,4)47-34(24)27/h5-18,33,40,42H,19-22H2,1-4H3
InChIKeyTZISGSRDPFUKBO-UHFFFAOYSA-N
XLogP7.69
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone (CID 25005872) is (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone is CC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3cccc4c3OC(C)(C)C4)c3cccc(O)c3N2)S(=O)(=O)C1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
The InChIKey is TZISGSRDPFUKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN2O6S/c1-37(2)20-29-35(48(44,45)22-37)33(26-17-16-25(18-28(26)39)46-21-23-10-6-5-7-11-23)41(30-14-9-15-31(42)32(30)40-29)36(43)27-13-8-12-24-19-38(3,4)47-34(24)27/h5-18,33,40,42H,19-22H2,1-4H3.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone?
(2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone has a molecular weight of 668.79 g/mol, XLogP of 7.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone is sourced from PubChem (CID 25005872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).