1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one

C17H24N2O4 — CID 108547664

IUPAC1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C17H24N2O4/c1-2-3-5-16(22)18-6-4-7-19(9-8-18)17(23)13-10-14(20)12-15(21)11-13/h10-12,20-21H,2-9H2,1H3
InChIKeyVUSOPXVCKXJJSZ-UHFFFAOYSA-N
MW320.39 g/mol
LogP1.96
Rot. Bonds4

About 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one

1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 108547664) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
PubChem CID108547664
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(C(=O)c2cc(O)cc(O)c2)CC1
InChIInChI=1S/C17H24N2O4/c1-2-3-5-16(22)18-6-4-7-19(9-8-18)17(23)13-10-14(20)12-15(21)11-13/h10-12,20-21H,2-9H2,1H3
InChIKeyVUSOPXVCKXJJSZ-UHFFFAOYSA-N
XLogP1.96
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dihydroxyphenyl)-pyrrolidin-1-ylmethanone
CID 103891305
3-(4-pentanoyl-1,4-diazepane-1-carbonyl)benzonitrile
CID 110797181
4-(2-chlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108547059
1-[4-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800633
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one
CID 110806698
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]pentan-1-one
CID 110800670
1-[4-(3,4-dihydro-2H-thiochromene-6-carbonyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806760
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
CID 110806757
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]pentan-1-one
CID 108534806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one (CID 108547664) is 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(C(=O)c2cc(O)cc(O)c2)CC1.
What is the InChIKey of 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is VUSOPXVCKXJJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-2-3-5-16(22)18-6-4-7-19(9-8-18)17(23)13-10-14(20)12-15(21)11-13/h10-12,20-21H,2-9H2,1H3.
What are the key properties of 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 320.39 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 108547664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).