1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid

C14H17BrClN3O4 — CID 11589548

IUPAC1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid
SMILESClc1cc(N2CCCNCC2)cnc1Br.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H13BrClN3.C4H4O4/c11-10-9(12)6-8(7-14-10)15-4-1-2-13-3-5-15;5-3(6)1-2-4(7)8/h6-7,13H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGZIFPQQVRGOWEY-WLHGVMLRSA-N
MW406.66 g/mol
LogP2.01
Rot. Bonds3

About 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid

1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid (PubChem CID 11589548) has the molecular formula C14H17BrClN3O4 and a molecular weight of 406.66 g/mol. Its IUPAC name is 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid
PubChem CID11589548
Molecular FormulaC14H17BrClN3O4
Molecular Weight406.66 g/mol
Exact Mass405.01
IUPAC Name1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid
SMILESClc1cc(N2CCCNCC2)cnc1Br.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C10H13BrClN3.C4H4O4/c11-10-9(12)6-8(7-14-10)15-4-1-2-13-3-5-15;5-3(6)1-2-4(7)8/h6-7,13H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGZIFPQQVRGOWEY-WLHGVMLRSA-N
XLogP2.01
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.66
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid with MolForge

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Launch Full Analysis

Related Compounds

(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)-1,4-diazepane
CID 131725809
(E)-but-2-enedioic acid;1-(5-chloro-3-pyridinyl)piperazine
CID 160798960
1-(6-bromo-5-ethyl-3-pyridinyl)-1,4-diazepane
CID 54223601
1-(6-bromo-5-prop-1-ynyl-3-pyridinyl)-1,4-diazepane
CID 22053404
1-(6-bromo-3-pyridinyl)-1,4-diazepane
CID 10131290
4-(1,4-diazepan-1-yl)pyridine-2-carboxylic acid
CID 61402818
5-(1,4-diazepan-1-yl)-2-iodopyridin-3-ol;hydrochloride
CID 11573964
5-(1,4-diazepan-1-yl)pyridin-3-ol
CID 10559695
1-(5-ethyl-6-iodo-3-pyridinyl)-1,4-diazepane
CID 22053478
1-(5-but-2-enyl-6-chloro-3-pyridinyl)-1,4-diazepane
CID 173179920
(E)-but-2-enedioic acid;3-chloro-6-piperazin-1-ylpyridazine
CID 158963891
2-chloro-5-piperazin-1-ylbenzoic acid
CID 83648477

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid?
The IUPAC name of 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid (CID 11589548) is 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid.
What is the SMILES notation for 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid?
The canonical SMILES for 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid is Clc1cc(N2CCCNCC2)cnc1Br.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid?
The InChIKey is GZIFPQQVRGOWEY-WLHGVMLRSA-N. The full InChI is InChI=1S/C10H13BrClN3.C4H4O4/c11-10-9(12)6-8(7-14-10)15-4-1-2-13-3-5-15;5-3(6)1-2-4(7)8/h6-7,13H,1-5H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid?
1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid has a molecular weight of 406.66 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-5-chloro-3-pyridinyl)-1,4-diazepane;(E)-but-2-enedioic acid is sourced from PubChem (CID 11589548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).