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

C19H26N2O3 — CID 118738649

IUPAC4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one
SMILESCOC1CCN(C(=O)C2CCCC2)CC(=O)N(C)c2ccccc21
InChIInChI=1S/C19H26N2O3/c1-20-16-10-6-5-9-15(16)17(24-2)11-12-21(13-18(20)22)19(23)14-7-3-4-8-14/h5-6,9-10,14,17H,3-4,7-8,11-13H2,1-2H3
InChIKeyIPKPTDDEQKKSDH-UHFFFAOYSA-N
MW330.43 g/mol
LogP2.76
Rot. Bonds2

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

4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one (PubChem CID 118738649) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one.

Molecular Properties

Compound Name4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one
PubChem CID118738649
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one
SMILESCOC1CCN(C(=O)C2CCCC2)CC(=O)N(C)c2ccccc21
InChIInChI=1S/C19H26N2O3/c1-20-16-10-6-5-9-15(16)17(24-2)11-12-21(13-18(20)22)19(23)14-7-3-4-8-14/h5-6,9-10,14,17H,3-4,7-8,11-13H2,1-2H3
InChIKeyIPKPTDDEQKKSDH-UHFFFAOYSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one?
The IUPAC name of 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one (CID 118738649) is 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one.
What is the SMILES notation for 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one?
The canonical SMILES for 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one is COC1CCN(C(=O)C2CCCC2)CC(=O)N(C)c2ccccc21.
What is the InChIKey of 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one?
The InChIKey is IPKPTDDEQKKSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-20-16-10-6-5-9-15(16)17(24-2)11-12-21(13-18(20)22)19(23)14-7-3-4-8-14/h5-6,9-10,14,17H,3-4,7-8,11-13H2,1-2H3.
What are the key properties of 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one?
4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one has a molecular weight of 330.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentanecarbonyl)-7-methoxy-1-methyl-3,5,6,7-tetrahydro-1,4-benzodiazonin-2-one is sourced from PubChem (CID 118738649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).