7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C15H22N2O3 — CID 83008216

IUPAC7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCOc1cc2c(cc1OC)NC(=O)C(CC(C)C)CN2
InChIInChI=1S/C15H22N2O3/c1-9(2)5-10-8-16-11-6-13(19-3)14(20-4)7-12(11)17-15(10)18/h6-7,9-10,16H,5,8H2,1-4H3,(H,17,18)
InChIKeyDTGQJFIVWIFXGQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.73
Rot. Bonds4

About 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 83008216) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID83008216
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCOc1cc2c(cc1OC)NC(=O)C(CC(C)C)CN2
InChIInChI=1S/C15H22N2O3/c1-9(2)5-10-8-16-11-6-13(19-3)14(20-4)7-12(11)17-15(10)18/h6-7,9-10,16H,5,8H2,1-4H3,(H,17,18)
InChIKeyDTGQJFIVWIFXGQ-UHFFFAOYSA-N
XLogP2.73
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 83008216) is 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is COc1cc2c(cc1OC)NC(=O)C(CC(C)C)CN2.
What is the InChIKey of 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is DTGQJFIVWIFXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-9(2)5-10-8-16-11-6-13(19-3)14(20-4)7-12(11)17-15(10)18/h6-7,9-10,16H,5,8H2,1-4H3,(H,17,18).
What are the key properties of 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 278.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 83008216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).