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

C26H25FN2O5S — CID 1173705

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1cc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc(C)c(C)c32)cc(OC)c1OC
InChIInChI=1S/C26H25FN2O5S/c1-14-15(2)35-26-23(14)24(17-10-20(32-3)25(34-5)21(11-17)33-4)28-12-22(31)29(26)13-19(30)16-6-8-18(27)9-7-16/h6-11H,12-13H2,1-5H3
InChIKeyRMNMEFBEFDPHSA-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.60
Rot. Bonds7

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

1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 1173705) has the molecular formula C26H25FN2O5S and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID1173705
Molecular FormulaC26H25FN2O5S
Molecular Weight496.56 g/mol
Exact Mass496.15
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1cc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc(C)c(C)c32)cc(OC)c1OC
InChIInChI=1S/C26H25FN2O5S/c1-14-15(2)35-26-23(14)24(17-10-20(32-3)25(34-5)21(11-17)33-4)28-12-22(31)29(26)13-19(30)16-6-8-18(27)9-7-16/h6-11H,12-13H2,1-5H3
InChIKeyRMNMEFBEFDPHSA-UHFFFAOYSA-N
XLogP4.60
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 1173705) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is COc1cc(C2=NCC(=O)N(CC(=O)c3ccc(F)cc3)c3sc(C)c(C)c32)cc(OC)c1OC.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is RMNMEFBEFDPHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O5S/c1-14-15(2)35-26-23(14)24(17-10-20(32-3)25(34-5)21(11-17)33-4)28-12-22(31)29(26)13-19(30)16-6-8-18(27)9-7-16/h6-11H,12-13H2,1-5H3.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one?
1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 496.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-6,7-dimethyl-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).