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

C11H14N2O2 — CID 83217347

IUPAC7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)NC(C)CN2
InChIInChI=1S/C11H14N2O2/c1-7-6-12-10-4-3-8(15-2)5-9(10)11(14)13-7/h3-5,7,12H,6H2,1-2H3,(H,13,14)
InChIKeyZTCNUJZEYRVACX-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.24
Rot. Bonds1

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

7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (PubChem CID 83217347) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.

Molecular Properties

Compound Name7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
PubChem CID83217347
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
SMILESCOc1ccc2c(c1)C(=O)NC(C)CN2
InChIInChI=1S/C11H14N2O2/c1-7-6-12-10-4-3-8(15-2)5-9(10)11(14)13-7/h3-5,7,12H,6H2,1-2H3,(H,13,14)
InChIKeyZTCNUJZEYRVACX-UHFFFAOYSA-N
XLogP1.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

8-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218286
8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654802
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
(3S)-8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654800
(2R)-6-methoxy-2-(2-methylpropyl)-2,3-dihydro-1H-quinazolin-4-one
CID 102027406
7-methoxy-1,2-dihydro-1-benzazepine-3,5-dione
CID 139792157
3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 106110899
6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroquinoxaline
CID 79014891
5-methoxy-2,3-dihydro-1H-indole-3-carbaldehyde
CID 89159810
6-methoxy-2-methyl-1,2,3,4-tetrahydroquinoline
CID 12715494
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione
CID 87090554
5-methoxy-2-methyl-2,3-dihydro-1H-benzimidazole
CID 143474953

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The IUPAC name of 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one (CID 83217347) is 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one.
What is the SMILES notation for 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The canonical SMILES for 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is COc1ccc2c(c1)C(=O)NC(C)CN2.
What is the InChIKey of 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
The InChIKey is ZTCNUJZEYRVACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-6-12-10-4-3-8(15-2)5-9(10)11(14)13-7/h3-5,7,12H,6H2,1-2H3,(H,13,14).
What are the key properties of 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one?
7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one has a molecular weight of 206.24 g/mol, XLogP of 1.24, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one is sourced from PubChem (CID 83217347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).