furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone

C20H26N2O2 — CID 95124402

IUPACfuran-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone
SMILESC[C@@H](CCN1CCCN(C(=O)c2ccco2)CC1)c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-17(18-7-3-2-4-8-18)10-13-21-11-6-12-22(15-14-21)20(23)19-9-5-16-24-19/h2-5,7-9,16-17H,6,10-15H2,1H3/t17-/m0/s1
InChIKeyZWFAJKNJPKCWLF-KRWDZBQOSA-N
MW326.44 g/mol
LogP3.62
Rot. Bonds5

About furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone

furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone (PubChem CID 95124402) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namefuran-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone
PubChem CID95124402
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Namefuran-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone
SMILESC[C@@H](CCN1CCCN(C(=O)c2ccco2)CC1)c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-17(18-7-3-2-4-8-18)10-13-21-11-6-12-22(15-14-21)20(23)19-9-5-16-24-19/h2-5,7-9,16-17H,6,10-15H2,1H3/t17-/m0/s1
InChIKeyZWFAJKNJPKCWLF-KRWDZBQOSA-N
XLogP3.62
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904
furan-2-yl-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 21026314
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 26495597
furan-2-yl-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750017
4-[4-(furan-2-carbonyl)piperazin-1-yl]butan-2-one
CID 82131455
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-phenylpentan-1-one
CID 110316558
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
furan-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 113073228
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 78789973
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070

Frequently Asked Questions

What is the IUPAC name of furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone (CID 95124402) is furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone is C[C@@H](CCN1CCCN(C(=O)c2ccco2)CC1)c1ccccc1.
What is the InChIKey of furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is ZWFAJKNJPKCWLF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-17(18-7-3-2-4-8-18)10-13-21-11-6-12-22(15-14-21)20(23)19-9-5-16-24-19/h2-5,7-9,16-17H,6,10-15H2,1H3/t17-/m0/s1.
What are the key properties of furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone?
furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 326.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl-[4-[(3S)-3-phenylbutyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 95124402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).