4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine

C10H12BrN3 — CID 54592422

IUPAC4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine
SMILESBrc1ccc(N2CCC=NCC2)cn1
InChIInChI=1S/C10H12BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-4,8H,1,5-7H2
InChIKeyDPBMUGYOCAUOJR-UHFFFAOYSA-N
MW254.13 g/mol
LogP2.12
Rot. Bonds1

About 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine

4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine (PubChem CID 54592422) has the molecular formula C10H12BrN3 and a molecular weight of 254.13 g/mol. Its IUPAC name is 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine.

Molecular Properties

Compound Name4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine
PubChem CID54592422
Molecular FormulaC10H12BrN3
Molecular Weight254.13 g/mol
Exact Mass253.02
IUPAC Name4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine
SMILESBrc1ccc(N2CCC=NCC2)cn1
InChIInChI=1S/C10H12BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-4,8H,1,5-7H2
InChIKeyDPBMUGYOCAUOJR-UHFFFAOYSA-N
XLogP2.12
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.13
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-3-pyridinyl)-1,4-diazepane
CID 10131290
(3S)-1-(6-bromo-3-pyridinyl)pyrrolidin-3-ol
CID 95731179
[1-(6-bromo-3-pyridinyl)-4-methylpiperidin-4-yl]carbamic acid
CID 134496862
3-(6-bromo-3-pyridinyl)-3,6-diazabicyclo[3.1.1]heptane
CID 25168854
2-chloro-5-pyrrolidin-1-ylpyridine
CID 82225005
2,5-di(piperidin-1-yl)pyridine
CID 56695292
(6-bromo-3-pyridinyl)-(4-phenylpiperazin-1-yl)methanone
CID 66464052
2-bromo-5-(3-methyl-2H-tetrazol-1-yl)pyridine
CID 155472732
5-(azepan-1-yl)pyridin-2-amine;dihydrochloride
CID 75537462
2-bromo-5-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]pyridine
CID 151362991
5-(azepan-1-yl)-N-(4-bromophenyl)pyridine-2-carboxamide
CID 109196891
2-bromo-5-imidazol-1-ylpyridine
CID 66521352

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine?
The IUPAC name of 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine (CID 54592422) is 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine.
What is the SMILES notation for 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine?
The canonical SMILES for 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine is Brc1ccc(N2CCC=NCC2)cn1.
What is the InChIKey of 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine?
The InChIKey is DPBMUGYOCAUOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3/c11-10-3-2-9(8-13-10)14-6-1-4-12-5-7-14/h2-4,8H,1,5-7H2.
What are the key properties of 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine?
4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine has a molecular weight of 254.13 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-bromo-3-pyridinyl)-2,3,5,6-tetrahydro-1,4-diazepine is sourced from PubChem (CID 54592422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).