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

C24H21FN2O3S — CID 1173704

IUPAC1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C24H21FN2O3S/c1-14-15(2)31-24-22(14)23(17-6-10-19(30-3)11-7-17)26-12-21(29)27(24)13-20(28)16-4-8-18(25)9-5-16/h4-11H,12-13H2,1-3H3
InChIKeyZNKCZXMDLISUOX-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.58
Rot. Bonds5

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

1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 1173704) has the molecular formula C24H21FN2O3S and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID1173704
Molecular FormulaC24H21FN2O3S
Molecular Weight436.51 g/mol
Exact Mass436.13
IUPAC Name1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-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)cc1
InChIInChI=1S/C24H21FN2O3S/c1-14-15(2)31-24-22(14)23(17-6-10-19(30-3)11-7-17)26-12-21(29)27(24)13-20(28)16-4-8-18(25)9-5-16/h4-11H,12-13H2,1-3H3
InChIKeyZNKCZXMDLISUOX-UHFFFAOYSA-N
XLogP4.58
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 1173704) is 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-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)cc1.
What is the InChIKey of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is ZNKCZXMDLISUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3S/c1-14-15(2)31-24-22(14)23(17-6-10-19(30-3)11-7-17)26-12-21(29)27(24)13-20(28)16-4-8-18(25)9-5-16/h4-11H,12-13H2,1-3H3.
What are the key properties of 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 436.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 1173704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).