(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone

C20H22N2O5 — CID 108545755

IUPAC(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C20H22N2O5/c1-13-5-2-3-6-15(13)20(27)22-8-4-7-21(9-10-22)19(26)14-11-16(23)18(25)17(24)12-14/h2-3,5-6,11-12,23-25H,4,7-10H2,1H3
InChIKeyNUSPNJGRGJRLBB-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.10
Rot. Bonds2

About (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone

(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108545755) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108545755
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C20H22N2O5/c1-13-5-2-3-6-15(13)20(27)22-8-4-7-21(9-10-22)19(26)14-11-16(23)18(25)17(24)12-14/h2-3,5-6,11-12,23-25H,4,7-10H2,1H3
InChIKeyNUSPNJGRGJRLBB-UHFFFAOYSA-N
XLogP2.10
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
1,3-benzoxazol-6-yl-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808019
(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543920
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 48868968
[4-(5-amino-2-methylbenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 120622945

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 108545755) is (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone is Cc1ccccc1C(=O)N1CCCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is NUSPNJGRGJRLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-5-2-3-6-15(13)20(27)22-8-4-7-21(9-10-22)19(26)14-11-16(23)18(25)17(24)12-14/h2-3,5-6,11-12,23-25H,4,7-10H2,1H3.
What are the key properties of (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
(2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 370.41 g/mol, XLogP of 2.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108545755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).