[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone

C21H24N2O7 — CID 108544510

IUPAC[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C21H24N2O7/c1-29-16-5-3-6-17(30-2)18(16)21(28)23-8-4-7-22(9-10-23)20(27)13-11-14(24)19(26)15(25)12-13/h3,5-6,11-12,24-26H,4,7-10H2,1-2H3
InChIKeyGCKWPVZFVKPHMN-UHFFFAOYSA-N
MW416.43 g/mol
LogP1.81
Rot. Bonds4

About [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone

[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone (PubChem CID 108544510) has the molecular formula C21H24N2O7 and a molecular weight of 416.43 g/mol. Its IUPAC name is [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
PubChem CID108544510
Molecular FormulaC21H24N2O7
Molecular Weight416.43 g/mol
Exact Mass416.16
IUPAC Name[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C21H24N2O7/c1-29-16-5-3-6-17(30-2)18(16)21(28)23-8-4-7-22(9-10-23)20(27)13-11-14(24)19(26)15(25)12-13/h3,5-6,11-12,24-26H,4,7-10H2,1-2H3
InChIKeyGCKWPVZFVKPHMN-UHFFFAOYSA-N
XLogP1.81
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544504
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(4-hydroxy-3,5-dimethoxyphenyl)-pyrrolidin-1-ylmethanone
CID 13410310
(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545755
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone?
The IUPAC name of [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone (CID 108544510) is [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone.
What is the SMILES notation for [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone?
The canonical SMILES for [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone?
The InChIKey is GCKWPVZFVKPHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O7/c1-29-16-5-3-6-17(30-2)18(16)21(28)23-8-4-7-22(9-10-23)20(27)13-11-14(24)19(26)15(25)12-13/h3,5-6,11-12,24-26H,4,7-10H2,1-2H3.
What are the key properties of [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone?
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone has a molecular weight of 416.43 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone is sourced from PubChem (CID 108544510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).