4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one

C15H22N2O — CID 64851404

IUPAC4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CCCNc2ccccc21
InChIInChI=1S/C15H22N2O/c1-12(2)8-9-15(18)17-11-5-10-16-13-6-3-4-7-14(13)17/h3-4,6-7,12,16H,5,8-11H2,1-2H3
InChIKeyHSVWBAVLLQZDHP-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.27
Rot. Bonds3

About 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one

4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one (PubChem CID 64851404) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one.

Molecular Properties

Compound Name4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
PubChem CID64851404
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
SMILESCC(C)CCC(=O)N1CCCNc2ccccc21
InChIInChI=1S/C15H22N2O/c1-12(2)8-9-15(18)17-11-5-10-16-13-6-3-4-7-14(13)17/h3-4,6-7,12,16H,5,8-11H2,1-2H3
InChIKeyHSVWBAVLLQZDHP-UHFFFAOYSA-N
XLogP3.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one?
The IUPAC name of 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one (CID 64851404) is 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one.
What is the SMILES notation for 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one?
The canonical SMILES for 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one is CC(C)CCC(=O)N1CCCNc2ccccc21.
What is the InChIKey of 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one?
The InChIKey is HSVWBAVLLQZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(2)8-9-15(18)17-11-5-10-16-13-6-3-4-7-14(13)17/h3-4,6-7,12,16H,5,8-11H2,1-2H3.
What are the key properties of 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one?
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one is sourced from PubChem (CID 64851404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).