1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one

C23H23ClN4O4 — CID 11683913

IUPAC1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESCCCOc1ccc(C(=O)N2CC(=O)N(Cc3nnc(C)o3)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C23H23ClN4O4/c1-3-10-31-17-8-9-18(19(24)11-17)23(30)28-14-22(29)27(13-21-26-25-15(2)32-21)12-16-6-4-5-7-20(16)28/h4-9,11H,3,10,12-14H2,1-2H3
InChIKeyLEFVVEFVVHWLJK-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.01
Rot. Bonds6

About 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one

1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one (PubChem CID 11683913) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one.

Molecular Properties

Compound Name1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
PubChem CID11683913
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one
SMILESCCCOc1ccc(C(=O)N2CC(=O)N(Cc3nnc(C)o3)Cc3ccccc32)c(Cl)c1
InChIInChI=1S/C23H23ClN4O4/c1-3-10-31-17-8-9-18(19(24)11-17)23(30)28-14-22(29)27(13-21-26-25-15(2)32-21)12-16-6-4-5-7-20(16)28/h4-9,11H,3,10,12-14H2,1-2H3
InChIKeyLEFVVEFVVHWLJK-UHFFFAOYSA-N
XLogP4.01
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The IUPAC name of 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one (CID 11683913) is 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one.
What is the SMILES notation for 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The canonical SMILES for 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one is CCCOc1ccc(C(=O)N2CC(=O)N(Cc3nnc(C)o3)Cc3ccccc32)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
The InChIKey is LEFVVEFVVHWLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-3-10-31-17-8-9-18(19(24)11-17)23(30)28-14-22(29)27(13-21-26-25-15(2)32-21)12-16-6-4-5-7-20(16)28/h4-9,11H,3,10,12-14H2,1-2H3.
What are the key properties of 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one?
1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one has a molecular weight of 454.91 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-propoxybenzoyl)-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2,5-dihydro-1,4-benzodiazepin-3-one is sourced from PubChem (CID 11683913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).