7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C12H16N2O — CID 84620283

IUPAC7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCCc1ccc2c(c1)NC(=O)CC(C)N2
InChIInChI=1S/C12H16N2O/c1-3-9-4-5-10-11(7-9)14-12(15)6-8(2)13-10/h4-5,7-8,13H,3,6H2,1-2H3,(H,14,15)
InChIKeyKCPCREMWTVJXMW-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.39
Rot. Bonds1

About 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 84620283) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID84620283
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCCc1ccc2c(c1)NC(=O)CC(C)N2
InChIInChI=1S/C12H16N2O/c1-3-9-4-5-10-11(7-9)14-12(15)6-8(2)13-10/h4-5,7-8,13H,3,6H2,1-2H3,(H,14,15)
InChIKeyKCPCREMWTVJXMW-UHFFFAOYSA-N
XLogP2.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethyl-2-methyl-2,3-dihydro-1H-indole
CID 70571795
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
N-(2-cyclopropylethyl)-2-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 137499276
2,8-dimethyl-7-(trifluoromethyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 130295696
8-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 130009664
(8S,12S,16S)-4,8,12,16-tetramethyl-1,5,9,13-tetrazacyclohexadecane-2,6,10,14-tetrone
CID 177427940
4-(3-ethylphenyl)piperidine-2,6-dione
CID 170001328
(6S)-6-methyl-1,3-diazinane-2,4-dione
CID 6951747
(4R)-4-methyl-7-(1-phenylethoxy)-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 121271857
6-fluoro-4-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 83818424
ethane;3-(3-ethylanilino)piperidine-2,6-dione
CID 170586483
(4S)-4,8-dimethyl-1,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepin-2-one
CID 97047881

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 84620283) is 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CCc1ccc2c(c1)NC(=O)CC(C)N2.
What is the InChIKey of 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is KCPCREMWTVJXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-9-4-5-10-11(7-9)14-12(15)6-8(2)13-10/h4-5,7-8,13H,3,6H2,1-2H3,(H,14,15).
What are the key properties of 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 204.27 g/mol, XLogP of 2.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 84620283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).