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

C24H23FN2O3S — CID 4081998

IUPAC5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc(C)c(C)c32)cc1OC
InChIInChI=1S/C24H23FN2O3S/c1-14-15(2)31-24-22(14)23(17-7-10-19(29-3)20(11-17)30-4)26-12-21(28)27(24)13-16-5-8-18(25)9-6-16/h5-11H,12-13H2,1-4H3
InChIKeySGCZJXMELGPXFO-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.91
Rot. Bonds5

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

5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 4081998) has the molecular formula C24H23FN2O3S and a molecular weight of 438.52 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID4081998
Molecular FormulaC24H23FN2O3S
Molecular Weight438.52 g/mol
Exact Mass438.14
IUPAC Name5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc(C)c(C)c32)cc1OC
InChIInChI=1S/C24H23FN2O3S/c1-14-15(2)31-24-22(14)23(17-7-10-19(29-3)20(11-17)30-4)26-12-21(28)27(24)13-16-5-8-18(25)9-6-16/h5-11H,12-13H2,1-4H3
InChIKeySGCZJXMELGPXFO-UHFFFAOYSA-N
XLogP4.91
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 4081998) is 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one is COc1ccc(C2=NCC(=O)N(Cc3ccc(F)cc3)c3sc(C)c(C)c32)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is SGCZJXMELGPXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O3S/c1-14-15(2)31-24-22(14)23(17-7-10-19(29-3)20(11-17)30-4)26-12-21(28)27(24)13-16-5-8-18(25)9-6-16/h5-11H,12-13H2,1-4H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 438.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 4081998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).