(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

C30H32FN3O4S — CID 143735947

IUPAC(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
SMILESC=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1
InChIInChI=1S/C30H32FN3O4S/c1-16(2)14-37-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-39-28)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)38-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3
InChIKeyKMWHCNPRUWSYIM-UHFFFAOYSA-N
MW549.67 g/mol
LogP7.28
Rot. Bonds5

About (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

(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 (PubChem CID 143735947) has the molecular formula C30H32FN3O4S and a molecular weight of 549.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143735947
Molecular FormulaC30H32FN3O4S
Molecular Weight549.67 g/mol
Exact Mass549.21
IUPAC Name(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
SMILESC=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1
InChIInChI=1S/C30H32FN3O4S/c1-16(2)14-37-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-39-28)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)38-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3
InChIKeyKMWHCNPRUWSYIM-UHFFFAOYSA-N
XLogP7.28
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 57.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-methylprop-2-enoxy)phenyl]-10-hydroxy-2,2-dimethyl-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-(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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)COc1ccc(C2C3=C(CC(C)(C)CS3)Nc3c(O)cccc3N2C(=O)c2nc(C)oc2C)c(F)c1.
What is the InChIKey of (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?
The InChIKey is KMWHCNPRUWSYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4S/c1-16(2)14-37-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-39-28)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)38-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3.
What are the key properties of (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?
(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 has a molecular weight of 549.67 g/mol, XLogP of 7.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143735947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).