[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone

C31H28FN3O4S2 — CID 143736014

IUPAC[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone
SMILESCC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3cscn3)c3cccc(O)c3N2)S(=O)C1
InChIInChI=1S/C31H28FN3O4S2/c1-31(2)14-23-29(41(38)17-31)28(21-12-11-20(13-22(21)32)39-15-19-7-4-3-5-8-19)35(30(37)24-16-40-18-33-24)25-9-6-10-26(36)27(25)34-23/h3-13,16,18,28,34,36H,14-15,17H2,1-2H3
InChIKeyTUFFCGGTPPTZLS-UHFFFAOYSA-N
MW589.71 g/mol
LogP6.77
Rot. Bonds5

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

[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 143736014) has the molecular formula C31H28FN3O4S2 and a molecular weight of 589.71 g/mol. Its IUPAC name is [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone
PubChem CID143736014
Molecular FormulaC31H28FN3O4S2
Molecular Weight589.71 g/mol
Exact Mass589.15
IUPAC Name[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone
SMILESCC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3cscn3)c3cccc(O)c3N2)S(=O)C1
InChIInChI=1S/C31H28FN3O4S2/c1-31(2)14-23-29(41(38)17-31)28(21-12-11-20(13-22(21)32)39-15-19-7-4-3-5-8-19)35(30(37)24-16-40-18-33-24)25-9-6-10-26(36)27(25)34-23/h3-13,16,18,28,34,36H,14-15,17H2,1-2H3
InChIKeyTUFFCGGTPPTZLS-UHFFFAOYSA-N
XLogP6.77
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.71
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(2-chloro-6-fluorophenyl)-[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
CID 143735715
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(2-methyl-1,3-thiazole-4-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574809
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(5-methyl-1,2-oxazole-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 44574813
6-(2-fluoro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(pyridazine-3-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 143735570
[5-[2-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-pyrazin-2-ylmethanone
CID 143735806
(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
[5-[4-(2-chlorophenoxy)-2-fluorophenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydropyrano[2,3-c][1,5]benzodiazepin-6-yl]-(6-methyl-2-pyridinyl)methanone
CID 143735877
(2,5-dimethyl-1,3-oxazol-4-yl)-[5-[2-fluoro-4-[[3-(methoxymethoxy)phenyl]methoxy]phenyl]-10-hydroxy-2,2-dimethyl-4,4-dioxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
CID 89250930
2-[[6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]sulfonyl]-N-methylsulfonylacetamide
CID 25151694
(4-methoxyphenyl) 4-(2,2-dimethylbutyl)-2-(2-fluoro-4-phenylmethoxyphenyl)-6-hydroxy-3-methyl-2,5-dihydro-1,5-benzodiazepine-1-carboxylate
CID 143735884
6-(2-fluoro-4-methoxyphenyl)-1-hydroxy-9,9-dimethyl-5-(3-methylpyridine-2-carbonyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 143735609
(2,5-dimethyl-1,3-oxazol-4-yl)-[5-[2-fluoro-4-(2-methylprop-2-enoxy)phenyl]-10-hydroxy-2,2-dimethyl-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]methanone
CID 143735947

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone?
The IUPAC name of [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone (CID 143736014) is [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone?
The canonical SMILES for [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone is CC1(C)CC2=C(C(c3ccc(OCc4ccccc4)cc3F)N(C(=O)c3cscn3)c3cccc(O)c3N2)S(=O)C1.
What is the InChIKey of [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone?
The InChIKey is TUFFCGGTPPTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN3O4S2/c1-31(2)14-23-29(41(38)17-31)28(21-12-11-20(13-22(21)32)39-15-19-7-4-3-5-8-19)35(30(37)24-16-40-18-33-24)25-9-6-10-26(36)27(25)34-23/h3-13,16,18,28,34,36H,14-15,17H2,1-2H3.
What are the key properties of [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone?
[5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 589.71 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoro-4-phenylmethoxyphenyl)-10-hydroxy-2,2-dimethyl-4-oxo-1,3,5,11-tetrahydrothiopyrano[2,3-c][1,5]benzodiazepin-6-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 143736014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).