7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine

C14H22N2O2 — CID 83002003

IUPAC7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCOc1cc2c(cc1OC)N(C(C)C)CCCN2
InChIInChI=1S/C14H22N2O2/c1-10(2)16-7-5-6-15-11-8-13(17-3)14(18-4)9-12(11)16/h8-10,15H,5-7H2,1-4H3
InChIKeyYXDBZDOZISLVCI-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.73
Rot. Bonds3

About 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine

7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 83002003) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID83002003
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCOc1cc2c(cc1OC)N(C(C)C)CCCN2
InChIInChI=1S/C14H22N2O2/c1-10(2)16-7-5-6-15-11-8-13(17-3)14(18-4)9-12(11)16/h8-10,15H,5-7H2,1-4H3
InChIKeyYXDBZDOZISLVCI-UHFFFAOYSA-N
XLogP2.73
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 83002003) is 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine is COc1cc2c(cc1OC)N(C(C)C)CCCN2.
What is the InChIKey of 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is YXDBZDOZISLVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10(2)16-7-5-6-15-11-8-13(17-3)14(18-4)9-12(11)16/h8-10,15H,5-7H2,1-4H3.
What are the key properties of 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 250.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-5-propan-2-yl-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 83002003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).