5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one

C26H22FN3O2S — CID 20956272

IUPAC5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc(C)c2C
InChIInChI=1S/C26H22FN3O2S/c1-15-17(3)33-26-23(15)24(18-9-11-20(27)12-10-18)28-13-22(31)30(26)14-21-16(2)32-25(29-21)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3
InChIKeyYRJLYWXYJMUNCU-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.85
Rot. Bonds4

About 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one

5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 20956272) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID20956272
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc(C)c2C
InChIInChI=1S/C26H22FN3O2S/c1-15-17(3)33-26-23(15)24(18-9-11-20(27)12-10-18)28-13-22(31)30(26)14-21-16(2)32-25(29-21)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3
InChIKeyYRJLYWXYJMUNCU-UHFFFAOYSA-N
XLogP5.85
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 20956272) is 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one is Cc1oc(-c2ccccc2)nc1CN1C(=O)CN=C(c2ccc(F)cc2)c2c1sc(C)c2C.
What is the InChIKey of 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is YRJLYWXYJMUNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-15-17(3)33-26-23(15)24(18-9-11-20(27)12-10-18)28-13-22(31)30(26)14-21-16(2)32-25(29-21)19-7-5-4-6-8-19/h4-12H,13-14H2,1-3H3.
What are the key properties of 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one?
5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 459.55 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-6,7-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 20956272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).