3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C13H18N2O — CID 84623047

IUPAC3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC1CNc2cccc(C(C)C)c2NC1=O
InChIInChI=1S/C13H18N2O/c1-8(2)10-5-4-6-11-12(10)15-13(16)9(3)7-14-11/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)
InChIKeyDKKCMFRCYKJLMH-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.81
Rot. Bonds1

About 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 84623047) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID84623047
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC1CNc2cccc(C(C)C)c2NC1=O
InChIInChI=1S/C13H18N2O/c1-8(2)10-5-4-6-11-12(10)15-13(16)9(3)7-14-11/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)
InChIKeyDKKCMFRCYKJLMH-UHFFFAOYSA-N
XLogP2.81
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-6-propan-2-yloxy-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 113393567
3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carbonitrile
CID 104720264
3-amino-7-propan-2-yl-1,3-dihydroindol-2-one
CID 82234602
4-oxo-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepine-6-carboxylic acid
CID 113332352
3,6,8-trimethyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84620344
6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 82007664
3,4-bis[2,6-di(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 175835841
(3S)-5-propan-2-yl-1,2,3,4-tetrahydroquinolin-3-amine
CID 130731304
4-propan-2-yl-1,3-dihydroindol-2-one
CID 20698714
5-methyl-(213C,1,3-14N2)1,3-diazinane-2,4-dione
CID 10654245
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
(4S)-2,2,4-trimethyl-8-propan-2-yl-3,4-dihydro-1H-quinoline
CID 99963884

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 84623047) is 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CC1CNc2cccc(C(C)C)c2NC1=O.
What is the InChIKey of 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is DKKCMFRCYKJLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-8(2)10-5-4-6-11-12(10)15-13(16)9(3)7-14-11/h4-6,8-9,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 218.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 84623047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).