3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

C25H24N2O3 — CID 69459044

IUPAC3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)C(Cc1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-27-21-16-23(30-3)22(29-2)15-19(21)24(18-12-8-5-9-13-18)26-20(25(27)28)14-17-10-6-4-7-11-17/h4-13,15-16,20H,14H2,1-3H3
InChIKeyDFWFNMPYVHZTMB-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.13
Rot. Bonds5

About 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one

3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 69459044) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID69459044
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)C(Cc1ccccc1)N=C2c1ccccc1
InChIInChI=1S/C25H24N2O3/c1-27-21-16-23(30-3)22(29-2)15-19(21)24(18-12-8-5-9-13-18)26-20(25(27)28)14-17-10-6-4-7-11-17/h4-13,15-16,20H,14H2,1-3H3
InChIKeyDFWFNMPYVHZTMB-UHFFFAOYSA-N
XLogP4.13
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 69459044) is 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C)C(=O)C(Cc1ccccc1)N=C2c1ccccc1.
What is the InChIKey of 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is DFWFNMPYVHZTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-27-21-16-23(30-3)22(29-2)15-19(21)24(18-12-8-5-9-13-18)26-20(25(27)28)14-17-10-6-4-7-11-17/h4-13,15-16,20H,14H2,1-3H3.
What are the key properties of 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 400.48 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 69459044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).