3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

C11H16N2O2 — CID 106110899

IUPAC3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCOc1ccc2c(c1)NCC(OC)CN2
InChIInChI=1S/C11H16N2O2/c1-14-8-3-4-10-11(5-8)13-7-9(15-2)6-12-10/h3-5,9,12-13H,6-7H2,1-2H3
InChIKeyKGUOBEZWVXALRN-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.55
Rot. Bonds2

About 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine

3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (PubChem CID 106110899) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
PubChem CID106110899
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
SMILESCOc1ccc2c(c1)NCC(OC)CN2
InChIInChI=1S/C11H16N2O2/c1-14-8-3-4-10-11(5-8)13-7-9(15-2)6-12-10/h3-5,9,12-13H,6-7H2,1-2H3
InChIKeyKGUOBEZWVXALRN-UHFFFAOYSA-N
XLogP1.55
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
CID 66651136
(3S)-7-methoxy-3-methyl-1,3,4,5-tetrahydro-1,5-benzodiazepine-2-thione
CID 87090554
5-methoxy-2,3-dihydro-1H-indole-3-carbaldehyde
CID 89159810
6-methoxy-1,2,3,4-tetrahydroquinolin-3-ol;hydrochloride
CID 105469275
(3R)-5-methoxy-3-propyl-2,3-dihydro-1H-indole
CID 124549466
5-methoxy-2-methyl-2,3-dihydro-1H-benzimidazole
CID 143474953
3-(2,2-dimethylpropyl)-5-methoxy-2,3-dihydro-1H-indole
CID 106985791
7-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83217347
5-methoxy-3-(2-methylpropyl)-2,3-dihydro-1H-indole
CID 106986376
8-methoxy-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 83218286
4,7-dimethoxy-1,2,3,4-tetrahydroquinoline
CID 82275550
5-methoxy-2,3-dihydro-1H-benzimidazol-2-amine
CID 86340464

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The IUPAC name of 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine (CID 106110899) is 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine.
What is the SMILES notation for 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The canonical SMILES for 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is COc1ccc2c(c1)NCC(OC)CN2.
What is the InChIKey of 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
The InChIKey is KGUOBEZWVXALRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-14-8-3-4-10-11(5-8)13-7-9(15-2)6-12-10/h3-5,9,12-13H,6-7H2,1-2H3.
What are the key properties of 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine?
3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine has a molecular weight of 208.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethoxy-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine is sourced from PubChem (CID 106110899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).