(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

C11H14N2O2 — CID 66651136

IUPAC(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)NC[C@H](C)C(=O)N2
InChIInChI=1S/C11H14N2O2/c1-7-6-12-10-5-8(15-2)3-4-9(10)13-11(7)14/h3-5,7,12H,6H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyXGVPRFFSHCJRHT-ZETCQYMHSA-N
MW206.25 g/mol
LogP1.70
Rot. Bonds1

About (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one

(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (PubChem CID 66651136) has the molecular formula C11H14N2O2 and a molecular weight of 206.25 g/mol. Its IUPAC name is (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
PubChem CID66651136
Molecular FormulaC11H14N2O2
Molecular Weight206.25 g/mol
Exact Mass206.11
IUPAC Name(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)NC[C@H](C)C(=O)N2
InChIInChI=1S/C11H14N2O2/c1-7-6-12-10-5-8(15-2)3-4-9(10)13-11(7)14/h3-5,7,12H,6H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyXGVPRFFSHCJRHT-ZETCQYMHSA-N
XLogP1.70
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione
CID 87090554
methyl 3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098831
3-methyl-2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepine-7-carboxylic acid
CID 82790802
methyl 3-methyl-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxylate
CID 115098763
3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 106110899
7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83217347
8-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218286
3,3-diethyl-7-methoxy-4,5-dihydro-1H-1,5-benzodiazepin-2-one
CID 113308841
(3R)-3-(hydroxymethyl)-7-methoxy-3,4-dihydro-1H-quinoxalin-2-one
CID 166462052
5-methoxy-2,3-dihydro-1H-indole-3-carbaldehyde
CID 89159810
3-(aminomethyl)-6-methoxy-1,3-dihydroindol-2-one
CID 53407740
5-methoxy-2-methyl-2,3-dihydro-1H-benzimidazole
CID 143474953

Frequently Asked Questions

What is the IUPAC name of (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The IUPAC name of (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one (CID 66651136) is (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is COc1ccc2c(c1)NC[C@H](C)C(=O)N2.
What is the InChIKey of (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
The InChIKey is XGVPRFFSHCJRHT-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-6-12-10-5-8(15-2)3-4-9(10)13-11(7)14/h3-5,7,12H,6H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one?
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one has a molecular weight of 206.25 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 66651136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).