[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone

C18H26N6O2 — CID 91761662

IUPAC[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
SMILESCn1c(CN2CCCN(C(=O)c3ccoc3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C18H26N6O2/c1-22-16(20-21-17(22)14-9-15(19)10-14)11-23-4-2-5-24(7-6-23)18(25)13-3-8-26-12-13/h3,8,12,14-15H,2,4-7,9-11,19H2,1H3
InChIKeyWUAANDHNAARRFU-UHFFFAOYSA-N
MW358.45 g/mol
LogP0.96
Rot. Bonds4

About [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone

[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone (PubChem CID 91761662) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone.

Molecular Properties

Compound Name[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
PubChem CID91761662
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC Name[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone
SMILESCn1c(CN2CCCN(C(=O)c3ccoc3)CC2)nnc1C1CC(N)C1
InChIInChI=1S/C18H26N6O2/c1-22-16(20-21-17(22)14-9-15(19)10-14)11-23-4-2-5-24(7-6-23)18(25)13-3-8-26-12-13/h3,8,12,14-15H,2,4-7,9-11,19H2,1H3
InChIKeyWUAANDHNAARRFU-UHFFFAOYSA-N
XLogP0.96
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The IUPAC name of [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone (CID 91761662) is [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone.
What is the SMILES notation for [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The canonical SMILES for [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone is Cn1c(CN2CCCN(C(=O)c3ccoc3)CC2)nnc1C1CC(N)C1.
What is the InChIKey of [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
The InChIKey is WUAANDHNAARRFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-22-16(20-21-17(22)14-9-15(19)10-14)11-23-4-2-5-24(7-6-23)18(25)13-3-8-26-12-13/h3,8,12,14-15H,2,4-7,9-11,19H2,1H3.
What are the key properties of [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone?
[4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone has a molecular weight of 358.45 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(3-aminocyclobutyl)-4-methyl-1,2,4-triazol-3-yl]methyl]-1,4-diazepan-1-yl]-(furan-3-yl)methanone is sourced from PubChem (CID 91761662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).