1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C13H17ClN2O3 — CID 87030559

IUPAC1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C13H17ClN2O3/c1-2-12(17)15-6-3-7-16(9-8-15)13(18)10-4-5-11(14)19-10/h4-5H,2-3,6-9H2,1H3
InChIKeyMWWYVKJEICDNII-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.02
Rot. Bonds2

About 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 87030559) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID87030559
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc(Cl)o2)CC1
InChIInChI=1S/C13H17ClN2O3/c1-2-12(17)15-6-3-7-16(9-8-15)13(18)10-4-5-11(14)19-10/h4-5H,2-3,6-9H2,1H3
InChIKeyMWWYVKJEICDNII-UHFFFAOYSA-N
XLogP2.02
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935
(5-chlorofuran-2-yl)-[4-[(2S)-2-hydroxybutyl]piperazin-1-yl]methanone
CID 95346804
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 106684825
(5-chlorofuran-2-yl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 29421852
(5-chlorofuran-2-yl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551638
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]propanethioamide
CID 106684952
(5-chlorofuran-2-yl)-[4-[[(2S)-oxolan-2-yl]methyl]-1,4-diazepan-1-yl]methanone
CID 95130228
(5-chlorofuran-2-yl)-(3-chloropiperidin-1-yl)methanone
CID 106689868
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
(5-chlorofuran-2-yl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 113236859
1-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 60702023
(5-chlorofuran-2-yl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 113226423

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 87030559) is 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2ccc(Cl)o2)CC1.
What is the InChIKey of 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is MWWYVKJEICDNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-2-12(17)15-6-3-7-16(9-8-15)13(18)10-4-5-11(14)19-10/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 284.74 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chlorofuran-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 87030559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).