[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone

C17H20N2O4 — CID 753179

IUPAC[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)o3)CC2)o1
InChIInChI=1S/C17H20N2O4/c1-12-4-6-14(22-12)16(20)18-8-3-9-19(11-10-18)17(21)15-7-5-13(2)23-15/h4-7H,3,8-11H2,1-2H3
InChIKeyGZVVVGPSNMADPH-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.48
Rot. Bonds2

About [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone

[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 753179) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
PubChem CID753179
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)o3)CC2)o1
InChIInChI=1S/C17H20N2O4/c1-12-4-6-14(22-12)16(20)18-8-3-9-19(11-10-18)17(21)15-7-5-13(2)23-15/h4-7H,3,8-11H2,1-2H3
InChIKeyGZVVVGPSNMADPH-UHFFFAOYSA-N
XLogP2.48
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone (CID 753179) is [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)o3)CC2)o1.
What is the InChIKey of [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is GZVVVGPSNMADPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-12-4-6-14(22-12)16(20)18-8-3-9-19(11-10-18)17(21)15-7-5-13(2)23-15/h4-7H,3,8-11H2,1-2H3.
What are the key properties of [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone?
[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 316.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 753179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).