[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone

C20H20N2O5 — CID 108548020

IUPAC[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
SMILESO=C(c1cccc(O)c1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N2O5/c23-16-4-1-3-14(11-16)19(24)21-7-2-8-22(10-9-21)20(25)15-5-6-17-18(12-15)27-13-26-17/h1,3-6,11-12,23H,2,7-10,13H2
InChIKeyKXPNYUROVCSPJU-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.11
Rot. Bonds2

About [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone

[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone (PubChem CID 108548020) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
PubChem CID108548020
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone
SMILESO=C(c1cccc(O)c1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H20N2O5/c23-16-4-1-3-14(11-16)19(24)21-7-2-8-22(10-9-21)20(25)15-5-6-17-18(12-15)27-13-26-17/h1,3-6,11-12,23H,2,7-10,13H2
InChIKeyKXPNYUROVCSPJU-UHFFFAOYSA-N
XLogP2.11
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 36628594
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
1,3-benzodioxol-5-yl-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808446
(3-aminophenyl)-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119703471
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
(4-chlorophenyl)-[4-(3-hydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544821
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone (CID 108548020) is [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone is O=C(c1cccc(O)c1)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone?
The InChIKey is KXPNYUROVCSPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-16-4-1-3-14(11-16)19(24)21-7-2-8-22(10-9-21)20(25)15-5-6-17-18(12-15)27-13-26-17/h1,3-6,11-12,23H,2,7-10,13H2.
What are the key properties of [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone?
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone has a molecular weight of 368.39 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(3-hydroxyphenyl)methanone is sourced from PubChem (CID 108548020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).