7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

C11H16N2O2 — CID 83820473

IUPAC7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESCOc1cc2c(c(OC)c1)NCCNC2
InChIInChI=1S/C11H16N2O2/c1-14-9-5-8-7-12-3-4-13-11(8)10(6-9)15-2/h5-6,12-13H,3-4,7H2,1-2H3
InChIKeyKRQXZRZHCAINTP-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.22
Rot. Bonds2

About 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine

7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (PubChem CID 83820473) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.

Molecular Properties

Compound Name7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
PubChem CID83820473
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
SMILESCOc1cc2c(c(OC)c1)NCCNC2
InChIInChI=1S/C11H16N2O2/c1-14-9-5-8-7-12-3-4-13-11(8)10(6-9)15-2/h5-6,12-13H,3-4,7H2,1-2H3
InChIKeyKRQXZRZHCAINTP-UHFFFAOYSA-N
XLogP1.22
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 ≤ 51.22
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

5,7-dimethoxy-1,2-dihydroindol-3-one
CID 96623944
ethane;7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 143868283
9-ethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine
CID 83818191
ethane;6-methoxy-8-methyl-1,2,3,4-tetrahydroisoquinoline
CID 145416037
(2R)-2-(2,4,6-trimethoxyphenyl)azetidine
CID 171197166
6,8-dimethoxy-5-methyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 82498212
6,8-dimethoxy-1,2,3,5-tetrahydro-3-benzazepin-4-one
CID 121016424
(4R)-4-(azepan-1-yl)-5,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 9169849
8-bromo-6-methoxy-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 121231740
N-[(2,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-2,6-naphthyridin-1-amine
CID 162376872
5,7-dimethoxy-3,4-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 64687584
6,8-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 62375762

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The IUPAC name of 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine (CID 83820473) is 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine.
What is the SMILES notation for 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The canonical SMILES for 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is COc1cc2c(c(OC)c1)NCCNC2.
What is the InChIKey of 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
The InChIKey is KRQXZRZHCAINTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-14-9-5-8-7-12-3-4-13-11(8)10(6-9)15-2/h5-6,12-13H,3-4,7H2,1-2H3.
What are the key properties of 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine?
7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine has a molecular weight of 208.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethoxy-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine is sourced from PubChem (CID 83820473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).