3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one

C16H22N2O — CID 21366328

IUPAC3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)N1C(=O)C(C(C)(C)C)N=Cc2ccccc21
InChIInChI=1S/C16H22N2O/c1-11(2)18-13-9-7-6-8-12(13)10-17-14(15(18)19)16(3,4)5/h6-11,14H,1-5H3
InChIKeyQFVOESUWRSBKHA-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.28
Rot. Bonds1

About 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one

3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 21366328) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID21366328
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)N1C(=O)C(C(C)(C)C)N=Cc2ccccc21
InChIInChI=1S/C16H22N2O/c1-11(2)18-13-9-7-6-8-12(13)10-17-14(15(18)19)16(3,4)5/h6-11,14H,1-5H3
InChIKeyQFVOESUWRSBKHA-UHFFFAOYSA-N
XLogP3.28
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-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

1,3-ditert-butyl-3H-1,4-benzodiazepin-2-one
CID 23555163
1-propan-2-yl-2-propan-2-ylidenequinoline
CID 177085613
3-(2-methylbut-3-en-2-yloxy)-1-propan-2-yl-3H-indol-2-one
CID 122371979
7-methyl-5-propan-2-yl-7H-benzo[d][1]benzazepin-6-one
CID 58780327
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
CID 82025745
3-phenyl-1-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 82157135
3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
CID 10589821
3-azido-5-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,5-benzodiazepine-2,4-dione
CID 21472087
10,21-di(propan-2-yl)-10,21-diazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1,3,5,7,12(24),13,15,17,19(23)-nonaene-9,11,20,22-tetrone
CID 139182083
(3R)-2-oxo-1-propan-2-yl-3,4-dihydroquinoline-3-carboxylic acid
CID 98125729
(4R)-4-phenyl-1-propan-2-yl-3,4-dihydroquinazolin-2-one
CID 124507823
ethane;propane;5-propan-2-yl-2,3,3a,9b-tetrahydro-1H-cyclopenta[c]quinolin-4-one
CID 162282668

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one (CID 21366328) is 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one is CC(C)N1C(=O)C(C(C)(C)C)N=Cc2ccccc21.
What is the InChIKey of 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is QFVOESUWRSBKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11(2)18-13-9-7-6-8-12(13)10-17-14(15(18)19)16(3,4)5/h6-11,14H,1-5H3.
What are the key properties of 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 258.37 g/mol, XLogP of 3.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 21366328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).