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

C19H18Cl2N2O5 — CID 108543920

IUPAC(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(O)c(O)c(O)c1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H18Cl2N2O5/c20-13-3-2-11(8-14(13)21)18(27)22-4-1-5-23(7-6-22)19(28)12-9-15(24)17(26)16(25)10-12/h2-3,8-10,24-26H,1,4-7H2
InChIKeyWGNOJLRUXWUPRT-UHFFFAOYSA-N
MW425.27 g/mol
LogP3.10
Rot. Bonds2

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

(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108543920) has the molecular formula C19H18Cl2N2O5 and a molecular weight of 425.27 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108543920
Molecular FormulaC19H18Cl2N2O5
Molecular Weight425.27 g/mol
Exact Mass424.06
IUPAC Name(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc(O)c(O)c(O)c1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H18Cl2N2O5/c20-13-3-2-11(8-14(13)21)18(27)22-4-1-5-23(7-6-22)19(28)12-9-15(24)17(26)16(25)10-12/h2-3,8-10,24-26H,1,4-7H2
InChIKeyWGNOJLRUXWUPRT-UHFFFAOYSA-N
XLogP3.10
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.27
LogP ≤ 53.10
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

(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
pyridin-4-yl-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545747
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
(3-fluorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108545753
[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 36505256
(3,4-dichlorophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939011
N-tert-butyl-4-(3,4-dichlorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811531
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543906

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 108543920) is (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc(O)c(O)c(O)c1)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WGNOJLRUXWUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5/c20-13-3-2-11(8-14(13)21)18(27)22-4-1-5-23(7-6-22)19(28)12-9-15(24)17(26)16(25)10-12/h2-3,8-10,24-26H,1,4-7H2.
What are the key properties of (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone?
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 425.27 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108543920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).