7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

C26H26N2O5 — CID 57478656

IUPAC7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(C)c3cc(OC)c(-c4cc(OC)ccc4OC)cc32)cc1
InChIInChI=1S/C26H26N2O5/c1-28-22-14-24(33-5)20(19-12-18(31-3)10-11-23(19)32-4)13-21(22)26(27-15-25(28)29)16-6-8-17(30-2)9-7-16/h6-14H,15H2,1-5H3
InChIKeyUXJIBRWHGTWHMP-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.20
Rot. Bonds6

About 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one

7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 57478656) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID57478656
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(C2=NCC(=O)N(C)c3cc(OC)c(-c4cc(OC)ccc4OC)cc32)cc1
InChIInChI=1S/C26H26N2O5/c1-28-22-14-24(33-5)20(19-12-18(31-3)10-11-23(19)32-4)13-21(22)26(27-15-25(28)29)16-6-8-17(30-2)9-7-16/h6-14H,15H2,1-5H3
InChIKeyUXJIBRWHGTWHMP-UHFFFAOYSA-N
XLogP4.20
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one (CID 57478656) is 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is COc1ccc(C2=NCC(=O)N(C)c3cc(OC)c(-c4cc(OC)ccc4OC)cc32)cc1.
What is the InChIKey of 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is UXJIBRWHGTWHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-28-22-14-24(33-5)20(19-12-18(31-3)10-11-23(19)32-4)13-21(22)26(27-15-25(28)29)16-6-8-17(30-2)9-7-16/h6-14H,15H2,1-5H3.
What are the key properties of 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one?
7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 446.50 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-dimethoxyphenyl)-8-methoxy-5-(4-methoxyphenyl)-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 57478656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).