1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone

C23H26N2O5 — CID 58919517

IUPAC1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone
SMILESCCC1C(C(C)=O)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C23H26N2O5/c1-7-15-16-11-20(29-5)21(30-6)12-17(16)23(25-24-22(15)13(2)26)14-8-9-18(27-3)19(10-14)28-4/h8-12,15H,7H2,1-6H3
InChIKeySJLWYCXDQSACLJ-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.01
Rot. Bonds7

About 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone

1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone (PubChem CID 58919517) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone
PubChem CID58919517
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Name1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone
SMILESCCC1C(C(C)=O)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21
InChIInChI=1S/C23H26N2O5/c1-7-15-16-11-20(29-5)21(30-6)12-17(16)23(25-24-22(15)13(2)26)14-8-9-18(27-3)19(10-14)28-4/h8-12,15H,7H2,1-6H3
InChIKeySJLWYCXDQSACLJ-UHFFFAOYSA-N
XLogP4.01
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone (CID 58919517) is 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone is CCC1C(C(C)=O)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone?
The InChIKey is SJLWYCXDQSACLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-7-15-16-11-20(29-5)21(30-6)12-17(16)23(25-24-22(15)13(2)26)14-8-9-18(27-3)19(10-14)28-4/h8-12,15H,7H2,1-6H3.
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone?
1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone has a molecular weight of 410.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-5H-2,3-benzodiazepin-4-yl]ethanone is sourced from PubChem (CID 58919517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).