N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide

C24H22FN3O3S — CID 3187959

IUPACN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C24H22FN3O3S/c1-14-15(2)32-24-22(14)23(16-4-10-19(31-3)11-5-16)26-12-21(30)28(24)13-20(29)27-18-8-6-17(25)7-9-18/h4-11H,12-13H2,1-3H3,(H,27,29)
InChIKeyBNJKEYFDAFRXTK-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.34
Rot. Bonds5

About N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide

N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide (PubChem CID 3187959) has the molecular formula C24H22FN3O3S and a molecular weight of 451.52 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide
PubChem CID3187959
Molecular FormulaC24H22FN3O3S
Molecular Weight451.52 g/mol
Exact Mass451.14
IUPAC NameN-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide
SMILESCOc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C24H22FN3O3S/c1-14-15(2)32-24-22(14)23(16-4-10-19(31-3)11-5-16)26-12-21(30)28(24)13-20(29)27-18-8-6-17(25)7-9-18/h4-11H,12-13H2,1-3H3,(H,27,29)
InChIKeyBNJKEYFDAFRXTK-UHFFFAOYSA-N
XLogP4.34
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide (CID 3187959) is N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide is COc1ccc(C2=NCC(=O)N(CC(=O)Nc3ccc(F)cc3)c3sc(C)c(C)c32)cc1.
What is the InChIKey of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide?
The InChIKey is BNJKEYFDAFRXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3S/c1-14-15(2)32-24-22(14)23(16-4-10-19(31-3)11-5-16)26-12-21(30)28(24)13-20(29)27-18-8-6-17(25)7-9-18/h4-11H,12-13H2,1-3H3,(H,27,29).
What are the key properties of N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide has a molecular weight of 451.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[5-(4-methoxyphenyl)-6,7-dimethyl-2-oxo-3H-thieno[2,3-e][1,4]diazepin-1-yl]acetamide is sourced from PubChem (CID 3187959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).