5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one

C17H24N4O2 — CID 10591516

IUPAC5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCN1CCCN(C(=O)CN2C(=O)CCNc3ccccc32)CC1
InChIInChI=1S/C17H24N4O2/c1-19-9-4-10-20(12-11-19)17(23)13-21-15-6-3-2-5-14(15)18-8-7-16(21)22/h2-3,5-6,18H,4,7-13H2,1H3
InChIKeyAOXSMYUVFAKJLZ-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.00
Rot. Bonds2

About 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one

5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one (PubChem CID 10591516) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
PubChem CID10591516
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one
SMILESCN1CCCN(C(=O)CN2C(=O)CCNc3ccccc32)CC1
InChIInChI=1S/C17H24N4O2/c1-19-9-4-10-20(12-11-19)17(23)13-21-15-6-3-2-5-14(15)18-8-7-16(21)22/h2-3,5-6,18H,4,7-13H2,1H3
InChIKeyAOXSMYUVFAKJLZ-UHFFFAOYSA-N
XLogP1.00
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The IUPAC name of 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one (CID 10591516) is 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The canonical SMILES for 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one is CN1CCCN(C(=O)CN2C(=O)CCNc3ccccc32)CC1.
What is the InChIKey of 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
The InChIKey is AOXSMYUVFAKJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-19-9-4-10-20(12-11-19)17(23)13-21-15-6-3-2-5-14(15)18-8-7-16(21)22/h2-3,5-6,18H,4,7-13H2,1H3.
What are the key properties of 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one?
5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one has a molecular weight of 316.40 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-2,3-dihydro-1H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 10591516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).