7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C21H32N4O2 — CID 126769933

IUPAC7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCN1CCC(=O)Nc2cc(C(=O)N3CCN(CCC(C)(C)C)CC3)ccc21
InChIInChI=1S/C21H32N4O2/c1-21(2,3)8-10-24-11-13-25(14-12-24)20(27)16-5-6-18-17(15-16)22-19(26)7-9-23(18)4/h5-6,15H,7-14H2,1-4H3,(H,22,26)
InChIKeyFXIMXWLCKJXYAV-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.66
Rot. Bonds3

About 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one

7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 126769933) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID126769933
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCN1CCC(=O)Nc2cc(C(=O)N3CCN(CCC(C)(C)C)CC3)ccc21
InChIInChI=1S/C21H32N4O2/c1-21(2,3)8-10-24-11-13-25(14-12-24)20(27)16-5-6-18-17(15-16)22-19(26)7-9-23(18)4/h5-6,15H,7-14H2,1-4H3,(H,22,26)
InChIKeyFXIMXWLCKJXYAV-UHFFFAOYSA-N
XLogP2.66
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-7-(4-propylpiperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 126770699
7-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one;dihydrochloride
CID 119647314
N-(1-amino-2-methylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119524136
2-[methyl-(1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl)amino]acetic acid
CID 119346700
7-[(3aS,6aS)-3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 136587938
6-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
CID 13369772
7-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-6-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 99622294
6-(4-hexylpiperazine-1-carbonyl)-3,4-dihydro-1H-quinolin-2-one
CID 13195369
N-(3-aminopropyl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 119407918
1-methyl-4-oxo-N-piperidin-4-yl-N-propyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;dihydrochloride
CID 119825495
N-(1-amino-2-cyclopropylpropan-2-yl)-1-methyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide;dihydrochloride
CID 119575005
1-methyl-N-[2-(methylamino)propyl]-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 120830743

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 126769933) is 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CN1CCC(=O)Nc2cc(C(=O)N3CCN(CCC(C)(C)C)CC3)ccc21.
What is the InChIKey of 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is FXIMXWLCKJXYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-21(2,3)8-10-24-11-13-25(14-12-24)20(27)16-5-6-18-17(15-16)22-19(26)7-9-23(18)4/h5-6,15H,7-14H2,1-4H3,(H,22,26).
What are the key properties of 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 372.51 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]-1-methyl-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 126769933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).