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

C20H22N2O3 — CID 10290924

IUPAC7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1OCC)N(C)C(=O)CN=C2c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-4-24-17-11-15-16(12-18(17)25-5-2)22(3)19(23)13-21-20(15)14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3
InChIKeyNALNPEFGPDBRCS-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.30
Rot. Bonds5

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

7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 10290924) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID10290924
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCCOc1cc2c(cc1OCC)N(C)C(=O)CN=C2c1ccccc1
InChIInChI=1S/C20H22N2O3/c1-4-24-17-11-15-16(12-18(17)25-5-2)22(3)19(23)13-21-20(15)14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3
InChIKeyNALNPEFGPDBRCS-UHFFFAOYSA-N
XLogP3.30
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 10290924) is 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CCOc1cc2c(cc1OCC)N(C)C(=O)CN=C2c1ccccc1.
What is the InChIKey of 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is NALNPEFGPDBRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-4-24-17-11-15-16(12-18(17)25-5-2)22(3)19(23)13-21-20(15)14-9-7-6-8-10-14/h6-12H,4-5,13H2,1-3H3.
What are the key properties of 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 338.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethoxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10290924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).