1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone

C14H18N2O2 — CID 23241545

IUPAC1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
SMILESCC(=O)N1CCC(C)N(C(C)=O)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-10-8-9-15(11(2)17)13-6-4-5-7-14(13)16(10)12(3)18/h4-7,10H,8-9H2,1-3H3
InChIKeyDIRFSQUICVXANH-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.18
Rot. Bonds

About 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone

1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone (PubChem CID 23241545) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
PubChem CID23241545
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone
SMILESCC(=O)N1CCC(C)N(C(C)=O)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-10-8-9-15(11(2)17)13-6-4-5-7-14(13)16(10)12(3)18/h4-7,10H,8-9H2,1-3H3
InChIKeyDIRFSQUICVXANH-UHFFFAOYSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-amino-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 59657880
1-(4-methoxy-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 110709451
1-[(2S)-5-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118075867
1-[2-methyl-4-(naphthalene-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123485876
1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-3-(dimethylamino)propan-1-one
CID 118079826
1-[(3S)-4-acetyl-3-methyl-2,3-dihydroquinoxalin-1-yl]-2-(1-methylsulfonylpiperidin-4-yl)ethanone
CID 118080246
1-[4-(1-cyclooctyl-3,4-dihydro-2H-quinoline-4-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123807393
1-(3,4-dihydro-2H-quinolin-1-yl)ethanone;ethane
CID 143423489
1-(2-methyl-3,4-dihydro-2H-quinoxalin-1-yl)ethanone;hydrochloride
CID 154574825
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123709048
(4S)-5-acetyl-4-methyl-1-(2-oxopropyl)-3,4-dihydro-1,5-benzodiazepin-2-one
CID 849648
1-[2-methyl-4-(1-methylindole-2-carbonyl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123398242

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone?
The IUPAC name of 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone (CID 23241545) is 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone.
What is the SMILES notation for 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone?
The canonical SMILES for 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone is CC(=O)N1CCC(C)N(C(C)=O)c2ccccc21.
What is the InChIKey of 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone?
The InChIKey is DIRFSQUICVXANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-8-9-15(11(2)17)13-6-4-5-7-14(13)16(10)12(3)18/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone?
1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone has a molecular weight of 246.31 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-4-methyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)ethanone is sourced from PubChem (CID 23241545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).