5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one

C25H23FN2O4S — CID 1173708

IUPAC5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc(C)c(C)c32)cc1OC
InChIInChI=1S/C25H23FN2O4S/c1-14-15(2)33-25-23(14)24(17-7-10-20(31-3)21(11-17)32-4)27-12-22(30)28(25)13-19(29)16-5-8-18(26)9-6-16/h5-11H,12-13H2,1-4H3
InChIKeyQQDGKOIRBRPTMV-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.59
Rot. Bonds6

About 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one

5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 1173708) has the molecular formula C25H23FN2O4S and a molecular weight of 466.53 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID1173708
Molecular FormulaC25H23FN2O4S
Molecular Weight466.53 g/mol
Exact Mass466.14
IUPAC Name5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc(C)c(C)c32)cc1OC
InChIInChI=1S/C25H23FN2O4S/c1-14-15(2)33-25-23(14)24(17-7-10-20(31-3)21(11-17)32-4)27-12-22(30)28(25)13-19(29)16-5-8-18(26)9-6-16/h5-11H,12-13H2,1-4H3
InChIKeyQQDGKOIRBRPTMV-UHFFFAOYSA-N
XLogP4.59
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 1173708) is 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one is COc1ccc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc(C)c(C)c32)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is QQDGKOIRBRPTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O4S/c1-14-15(2)33-25-23(14)24(17-7-10-20(31-3)21(11-17)32-4)27-12-22(30)28(25)13-19(29)16-5-8-18(26)9-6-16/h5-11H,12-13H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 466.53 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).