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

C17H21N3O2 — CID 126785115

IUPAC1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2Cc3ccccc3N(C)CC2C)no1
InChIInChI=1S/C17H21N3O2/c1-12-10-19(3)16-7-5-4-6-14(16)11-20(12)17(21)9-15-8-13(2)22-18-15/h4-8,12H,9-11H2,1-3H3
InChIKeyITTPPSREOIYNSI-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.39
Rot. Bonds2

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

1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone (PubChem CID 126785115) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
PubChem CID126785115
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone
SMILESCc1cc(CC(=O)N2Cc3ccccc3N(C)CC2C)no1
InChIInChI=1S/C17H21N3O2/c1-12-10-19(3)16-7-5-4-6-14(16)11-20(12)17(21)9-15-8-13(2)22-18-15/h4-8,12H,9-11H2,1-3H3
InChIKeyITTPPSREOIYNSI-UHFFFAOYSA-N
XLogP2.39
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

3-amino-1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]propan-1-one
CID 124695776
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)butan-1-one
CID 119893341
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)pentan-1-one
CID 120565781
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-[(2S)-oxolan-2-yl]propan-1-one
CID 96569671
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 99817940
1-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanone
CID 139020823
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 124614824
1-[(3R)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 96569665
(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(5-methylpyrazin-2-yl)methanone
CID 71860195
4-amino-1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-methoxybutan-1-one;dihydrochloride
CID 120597206
3-[2-[(3S)-1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 96534375
1,3-dimethyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 71975547

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The IUPAC name of 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone (CID 126785115) is 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone.
What is the SMILES notation for 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The canonical SMILES for 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone is Cc1cc(CC(=O)N2Cc3ccccc3N(C)CC2C)no1.
What is the InChIKey of 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
The InChIKey is ITTPPSREOIYNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-10-19(3)16-7-5-4-6-14(16)11-20(12)17(21)9-15-8-13(2)22-18-15/h4-8,12H,9-11H2,1-3H3.
What are the key properties of 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone?
1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone has a molecular weight of 299.37 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-2-(5-methyl-1,2-oxazol-3-yl)ethanone is sourced from PubChem (CID 126785115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).