2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole

C17H24N4O — CID 71999769

IUPAC2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC1CN(C)c2ccccc2N(Cc2nnc(C(C)C)o2)C1
InChIInChI=1S/C17H24N4O/c1-12(2)17-19-18-16(22-17)11-21-10-13(3)9-20(4)14-7-5-6-8-15(14)21/h5-8,12-13H,9-11H2,1-4H3
InChIKeyQNRGHSXGZWFLEL-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.29
Rot. Bonds3

About 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole

2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole (PubChem CID 71999769) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
PubChem CID71999769
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole
SMILESCC1CN(C)c2ccccc2N(Cc2nnc(C(C)C)o2)C1
InChIInChI=1S/C17H24N4O/c1-12(2)17-19-18-16(22-17)11-21-10-13(3)9-20(4)14-7-5-6-8-15(14)21/h5-8,12-13H,9-11H2,1-4H3
InChIKeyQNRGHSXGZWFLEL-UHFFFAOYSA-N
XLogP3.29
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole (CID 71999769) is 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole is CC1CN(C)c2ccccc2N(Cc2nnc(C(C)C)o2)C1.
What is the InChIKey of 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
The InChIKey is QNRGHSXGZWFLEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-12(2)17-19-18-16(22-17)11-21-10-13(3)9-20(4)14-7-5-6-8-15(14)21/h5-8,12-13H,9-11H2,1-4H3.
What are the key properties of 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole?
2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole has a molecular weight of 300.41 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methyl]-5-propan-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 71999769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).