[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone

C17H18N4O3 — CID 131947699

IUPAC[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCN(Cc2cccc3nonc23)CC1
InChIInChI=1S/C17H18N4O3/c22-17(15-6-2-11-23-15)21-8-3-7-20(9-10-21)12-13-4-1-5-14-16(13)19-24-18-14/h1-2,4-6,11H,3,7-10,12H2
InChIKeyKXHIPKXUKITTNZ-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.16
Rot. Bonds3

About [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone

[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone (PubChem CID 131947699) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
PubChem CID131947699
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
SMILESO=C(c1ccco1)N1CCCN(Cc2cccc3nonc23)CC1
InChIInChI=1S/C17H18N4O3/c22-17(15-6-2-11-23-15)21-8-3-7-20(9-10-21)12-13-4-1-5-14-16(13)19-24-18-14/h1-2,4-6,11H,3,7-10,12H2
InChIKeyKXHIPKXUKITTNZ-UHFFFAOYSA-N
XLogP2.16
TPSA75.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
furan-2-yl-[4-[(2-prop-2-enoxyphenyl)methyl]piperazin-1-yl]methanone
CID 3861557
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
[4-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 131939511
[4-[(6-chloroquinolin-2-yl)methyl]-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 131913262
azepan-1-yl(furan-2-yl)methanone
CID 5200992
1-(4-benzylpiperazin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 37377595
furan-2-yl-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582763

Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone (CID 131947699) is [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone is O=C(c1ccco1)N1CCCN(Cc2cccc3nonc23)CC1.
What is the InChIKey of [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
The InChIKey is KXHIPKXUKITTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-17(15-6-2-11-23-15)21-8-3-7-20(9-10-21)12-13-4-1-5-14-16(13)19-24-18-14/h1-2,4-6,11H,3,7-10,12H2.
What are the key properties of [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone?
[4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone has a molecular weight of 326.36 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzoxadiazol-4-ylmethyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 131947699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).