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

C24H29N3O3S — CID 3742449

IUPAC1-[2-(azepan-1-yl)-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)N3CCCCCC3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C24H29N3O3S/c1-16-17(2)31-24-22(16)23(18-8-10-19(30-3)11-9-18)25-14-20(28)27(24)15-21(29)26-12-6-4-5-7-13-26/h8-11H,4-7,12-15H2,1-3H3
InChIKeyVIIJCGYRUNWRIP-UHFFFAOYSA-N
MW439.58 g/mol
LogP3.96
Rot. Bonds4

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

1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (PubChem CID 3742449) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
PubChem CID3742449
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name1-[2-(azepan-1-yl)-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)N3CCCCCC3)c3sc(C)c(C)c32)cc1
InChIInChI=1S/C24H29N3O3S/c1-16-17(2)31-24-22(16)23(18-8-10-19(30-3)11-9-18)25-14-20(28)27(24)15-21(29)26-12-6-4-5-7-13-26/h8-11H,4-7,12-15H2,1-3H3
InChIKeyVIIJCGYRUNWRIP-UHFFFAOYSA-N
XLogP3.96
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-ethyl-5-(4-methoxyphenyl)-1-(2-oxo-2-piperidin-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3676239
13-(4-methylphenyl)-9-(2-oxo-2-piperidin-1-ylethyl)-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170579
7-methyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 3170597
9-(2-oxo-2-piperidin-1-ylethyl)-13-phenyl-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-10-one
CID 3170573
6,7-dimethyl-5-(4-methylphenyl)-1-(2-piperidin-1-ium-1-ylethyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 6972447
1-benzyl-6,7-dimethyl-5-(4-methylphenyl)-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 1173711
5-(4-methoxyphenyl)-1-(1-oxo-1-piperidin-1-ylbutan-2-yl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 20956335
2-[6,7-dimethyl-2-oxo-5-(3,4,5-trimethoxyphenyl)-3H-thieno[2,3-e][1,4]diazepin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 3187973
5-(3-chlorophenyl)-1-[2-(3-chlorophenyl)-2-oxoethyl]-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one
CID 1432397
N-(4-ethylphenyl)-2-[13-(4-methoxyphenyl)-10-oxo-7-thia-9,12-diazatricyclo[6.5.0.02,6]trideca-1(8),2(6),12-trien-9-yl]acetamide
CID 46344489
1-[2-(4-methoxyphenyl)-2-oxoethyl]-5-(3-methylphenyl)-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169730
5-(4-methoxyphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[2,3-e][1,4]diazepin-2-one
CID 1169715

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The IUPAC name of 1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one (CID 3742449) is 1-[2-(azepan-1-yl)-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-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The canonical SMILES for 1-[2-(azepan-1-yl)-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)N3CCCCCC3)c3sc(C)c(C)c32)cc1.
What is the InChIKey of 1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
The InChIKey is VIIJCGYRUNWRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-16-17(2)31-24-22(16)23(18-8-10-19(30-3)11-9-18)25-14-20(28)27(24)15-21(29)26-12-6-4-5-7-13-26/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one?
1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one has a molecular weight of 439.58 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-6,7-dimethyl-3H-thieno[2,3-e][1,4]diazepin-2-one is sourced from PubChem (CID 3742449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).