[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

C17H22N2O4 — CID 108547614

IUPAC[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(c1cccc(O)c1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H22N2O4/c20-14-5-1-4-13(12-14)16(21)18-7-3-8-19(10-9-18)17(22)15-6-2-11-23-15/h1,4-5,12,15,20H,2-3,6-11H2
InChIKeyDNXZWVZUOXSFFB-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.25
Rot. Bonds2

About [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone

[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (PubChem CID 108547614) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
PubChem CID108547614
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone
SMILESO=C(c1cccc(O)c1)N1CCCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C17H22N2O4/c20-14-5-1-4-13(12-14)16(21)18-7-3-8-19(10-9-18)17(22)15-6-2-11-23-15/h1,4-5,12,15,20H,2-3,6-11H2
InChIKeyDNXZWVZUOXSFFB-UHFFFAOYSA-N
XLogP1.25
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-nitrobenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95317819
[(2S)-oxolan-2-yl]-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 7346665
N-[3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]phenyl]acetamide
CID 55347361
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
[4-(3-hydroxynaphthalene-2-carbonyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51144884
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 40704929
oxolan-2-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110807152
oxolan-2-yl-[4-(4-phenylbenzoyl)piperazin-1-yl]methanone
CID 4782471
[4-(4-hydroxyphenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 47098482
[4-[4-(aminomethyl)benzoyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 119267990
[4-[4-(3-chlorophenyl)benzoyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 86272765
(3-hydroxyphenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62973507

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The IUPAC name of [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone (CID 108547614) is [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone.
What is the SMILES notation for [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The canonical SMILES for [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is O=C(c1cccc(O)c1)N1CCCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
The InChIKey is DNXZWVZUOXSFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-14-5-1-4-13(12-14)16(21)18-7-3-8-19(10-9-18)17(22)15-6-2-11-23-15/h1,4-5,12,15,20H,2-3,6-11H2.
What are the key properties of [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone?
[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone has a molecular weight of 318.37 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]-(oxolan-2-yl)methanone is sourced from PubChem (CID 108547614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).