3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid

C20H20N2O5 — CID 69155939

IUPAC3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H20N2O5/c1-22-16-10-18(27-3)17(26-2)9-14(16)15(21-11-19(22)23)8-12-5-4-6-13(7-12)20(24)25/h4-7,9-10H,8,11H2,1-3H3,(H,24,25)
InChIKeyCFFZCIDYEYPAIT-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.41
Rot. Bonds5

About 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid

3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid (PubChem CID 69155939) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid
PubChem CID69155939
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid
SMILESCOc1cc2c(cc1OC)N(C)C(=O)CN=C2Cc1cccc(C(=O)O)c1
InChIInChI=1S/C20H20N2O5/c1-22-16-10-18(27-3)17(26-2)9-14(16)15(21-11-19(22)23)8-12-5-4-6-13(7-12)20(24)25/h4-7,9-10H,8,11H2,1-3H3,(H,24,25)
InChIKeyCFFZCIDYEYPAIT-UHFFFAOYSA-N
XLogP2.41
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid?
The IUPAC name of 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid (CID 69155939) is 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid is COc1cc2c(cc1OC)N(C)C(=O)CN=C2Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid?
The InChIKey is CFFZCIDYEYPAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-22-16-10-18(27-3)17(26-2)9-14(16)15(21-11-19(22)23)8-12-5-4-6-13(7-12)20(24)25/h4-7,9-10H,8,11H2,1-3H3,(H,24,25).
What are the key properties of 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid?
3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7,8-dimethoxy-1-methyl-2-oxo-3H-1,4-benzodiazepin-5-yl)methyl]benzoic acid is sourced from PubChem (CID 69155939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).