2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one

C14H18N2O — CID 155118496

IUPAC2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one
SMILESC/C1=N\c2ccccc2C(=O)NCCC(C)C1
InChIInChI=1S/C14H18N2O/c1-10-7-8-15-14(17)12-5-3-4-6-13(12)16-11(2)9-10/h3-6,10H,7-9H2,1-2H3,(H,15,17)/b16-11+
InChIKeyGJRUDCBKVUZOJM-LFIBNONCSA-N
MW230.31 g/mol
LogP2.94
Rot. Bonds

About 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one

2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one (PubChem CID 155118496) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one.

Molecular Properties

Compound Name2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one
PubChem CID155118496
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one
SMILESC/C1=N\c2ccccc2C(=O)NCCC(C)C1
InChIInChI=1S/C14H18N2O/c1-10-7-8-15-14(17)12-5-3-4-6-13(12)16-11(2)9-10/h3-6,10H,7-9H2,1-2H3,(H,15,17)/b16-11+
InChIKeyGJRUDCBKVUZOJM-LFIBNONCSA-N
XLogP2.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-dimethyl-2,3,4,5,6,7-hexahydro-1,7-benzodiazecin-8-one
CID 138735346
2-methyl-3H-quinazolin-3-ium-4-one
CID 153273917
4-methylpiperidin-2-one;propane
CID 142565813
2-[(2-chlorophenyl)methylsulfanyl]-3-methyl-4H-1,3,4-benzotriazepin-5-one
CID 134118496
(5S)-5-methylazepan-2-one
CID 51419001
3,9,12,18-tetrazatricyclo[12.4.0.02,7]octadeca-1(14),2(7),3,5,15,17-hexaene-8,13-dione
CID 11000045
1-(4-methylphenyl)-2,3,4,5-tetrahydro-1H-2,5-benzodiazocin-6-one
CID 10956466
5-methyl-2-(pyridin-2-ylmethylidene)azepane
CID 91988420
6-methyl-2,3-dihydro-[1,2,4]triazino[4,3-c]quinazolin-4-one
CID 15866103
5-cyclopropyl-4-[(2-methylindol-3-ylidene)methyl]-1,2-dihydropyrazol-3-one
CID 70108725
2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 11240655
methane;5-methylazepan-2-one
CID 158920172

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one?
The IUPAC name of 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one (CID 155118496) is 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one.
What is the SMILES notation for 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one?
The canonical SMILES for 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one is C/C1=N\c2ccccc2C(=O)NCCC(C)C1.
What is the InChIKey of 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one?
The InChIKey is GJRUDCBKVUZOJM-LFIBNONCSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-7-8-15-14(17)12-5-3-4-6-13(12)16-11(2)9-10/h3-6,10H,7-9H2,1-2H3,(H,15,17)/b16-11+.
What are the key properties of 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one?
2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one has a molecular weight of 230.31 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4,5,6,7-tetrahydro-3H-1,7-benzodiazecin-8-one is sourced from PubChem (CID 155118496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).