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

C18H18N2O3 — CID 57395531

IUPAC7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-20-14-10-16(23-3)15(22-2)9-13(14)18(19-11-17(20)21)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyUHYVPWDNMXWRNH-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.52
Rot. Bonds3

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

7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 57395531) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID57395531
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2c1ccccc1
InChIInChI=1S/C18H18N2O3/c1-20-14-10-16(23-3)15(22-2)9-13(14)18(19-11-17(20)21)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKeyUHYVPWDNMXWRNH-UHFFFAOYSA-N
XLogP2.52
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 57395531) is 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is COc1cc2c(cc1OC)N(C)C(=O)CN=C2c1ccccc1.
What is the InChIKey of 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is UHYVPWDNMXWRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-20-14-10-16(23-3)15(22-2)9-13(14)18(19-11-17(20)21)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3.
What are the key properties of 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 310.35 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 57395531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).