5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one

C17H22N2O3 — CID 118738696

IUPAC5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
SMILESCOC1CN(C(=O)C2CC2)CCC(=O)N(C)c2ccccc21
InChIInChI=1S/C17H22N2O3/c1-18-14-6-4-3-5-13(14)15(22-2)11-19(10-9-16(18)20)17(21)12-7-8-12/h3-6,12,15H,7-11H2,1-2H3
InChIKeyQMNVUTQBMMULAR-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.98
Rot. Bonds2

About 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one

5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one (PubChem CID 118738696) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one.

Molecular Properties

Compound Name5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
PubChem CID118738696
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one
SMILESCOC1CN(C(=O)C2CC2)CCC(=O)N(C)c2ccccc21
InChIInChI=1S/C17H22N2O3/c1-18-14-6-4-3-5-13(14)15(22-2)11-19(10-9-16(18)20)17(21)12-7-8-12/h3-6,12,15H,7-11H2,1-2H3
InChIKeyQMNVUTQBMMULAR-UHFFFAOYSA-N
XLogP1.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The IUPAC name of 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one (CID 118738696) is 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one.
What is the SMILES notation for 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The canonical SMILES for 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one is COC1CN(C(=O)C2CC2)CCC(=O)N(C)c2ccccc21.
What is the InChIKey of 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
The InChIKey is QMNVUTQBMMULAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18-14-6-4-3-5-13(14)15(22-2)11-19(10-9-16(18)20)17(21)12-7-8-12/h3-6,12,15H,7-11H2,1-2H3.
What are the key properties of 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one?
5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one has a molecular weight of 302.37 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropanecarbonyl)-7-methoxy-1-methyl-3,4,6,7-tetrahydro-1,5-benzodiazonin-2-one is sourced from PubChem (CID 118738696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).