7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one

C21H24N2O6 — CID 118732622

IUPAC7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H24N2O6/c1-23-14-10-16(26-3)15(25-2)9-13(14)20(22-11-19(23)24)12-7-17(27-4)21(29-6)18(8-12)28-5/h7-10H,11H2,1-6H3
InChIKeyNFERKTCFQIDEAT-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.54
Rot. Bonds6

About 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one

7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one (PubChem CID 118732622) has the molecular formula C21H24N2O6 and a molecular weight of 400.43 g/mol. Its IUPAC name is 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
PubChem CID118732622
Molecular FormulaC21H24N2O6
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H24N2O6/c1-23-14-10-16(26-3)15(25-2)9-13(14)20(22-11-19(23)24)12-7-17(27-4)21(29-6)18(8-12)28-5/h7-10H,11H2,1-6H3
InChIKeyNFERKTCFQIDEAT-UHFFFAOYSA-N
XLogP2.54
TPSA78.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one (CID 118732622) is 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one?
The InChIKey is NFERKTCFQIDEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O6/c1-23-14-10-16(26-3)15(25-2)9-13(14)20(22-11-19(23)24)12-7-17(27-4)21(29-6)18(8-12)28-5/h7-10H,11H2,1-6H3.
What are the key properties of 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one?
7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one has a molecular weight of 400.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-methyl-5-(3,4,5-trimethoxyphenyl)-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 118732622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).