(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

C35H36FN3O8S — CID 89250930

IUPAC(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
SMILESCOCOc1cccc(COc2ccc(C3C4=C(CC(C)(C)CS4(=O)=O)Nc4c(O)cccc4N3C(=O)c3nc(C)oc3C)c(F)c2)c1
InChIInChI=1S/C35H36FN3O8S/c1-20-30(37-21(2)47-20)34(41)39-28-10-7-11-29(40)31(28)38-27-16-35(3,4)18-48(42,43)33(27)32(39)25-13-12-24(15-26(25)36)45-17-22-8-6-9-23(14-22)46-19-44-5/h6-15,32,38,40H,16-19H2,1-5H3
InChIKeyPGZCXLPLZGEOHX-UHFFFAOYSA-N
MW677.75 g/mol
LogP6.57
Rot. Bonds8

About (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

(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 (PubChem CID 89250930) has the molecular formula C35H36FN3O8S and a molecular weight of 677.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89250930
Molecular FormulaC35H36FN3O8S
Molecular Weight677.75 g/mol
Exact Mass677.22
IUPAC Name(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
SMILESCOCOc1cccc(COc2ccc(C3C4=C(CC(C)(C)CS4(=O)=O)Nc4c(O)cccc4N3C(=O)c3nc(C)oc3C)c(F)c2)c1
InChIInChI=1S/C35H36FN3O8S/c1-20-30(37-21(2)47-20)34(41)39-28-10-7-11-29(40)31(28)38-27-16-35(3,4)18-48(42,43)33(27)32(39)25-13-12-24(15-26(25)36)45-17-22-8-6-9-23(14-22)46-19-44-5/h6-15,32,38,40H,16-19H2,1-5H3
InChIKeyPGZCXLPLZGEOHX-UHFFFAOYSA-N
XLogP6.57
TPSA140.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.75
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COCOc1cccc(COc2ccc(C3C4=C(CC(C)(C)CS4(=O)=O)Nc4c(O)cccc4N3C(=O)c3nc(C)oc3C)c(F)c2)c1.
What is the InChIKey of (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?
The InChIKey is PGZCXLPLZGEOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN3O8S/c1-20-30(37-21(2)47-20)34(41)39-28-10-7-11-29(40)31(28)38-27-16-35(3,4)18-48(42,43)33(27)32(39)25-13-12-24(15-26(25)36)45-17-22-8-6-9-23(14-22)46-19-44-5/h6-15,32,38,40H,16-19H2,1-5H3.
What are the key properties of (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?
(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 has a molecular weight of 677.75 g/mol, XLogP of 6.57, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89250930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).