1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

C18H22BrN3 — CID 5091302

IUPAC1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccc(C(c2cccc(Br)c2)N2CCCNCC2)n1
InChIInChI=1S/C18H22BrN3/c1-14-5-2-8-17(21-14)18(15-6-3-7-16(19)13-15)22-11-4-9-20-10-12-22/h2-3,5-8,13,18,20H,4,9-12H2,1H3
InChIKeyITQDWCQCVRRCJV-UHFFFAOYSA-N
MW360.30 g/mol
LogP3.54
Rot. Bonds3

About 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane

1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 5091302) has the molecular formula C18H22BrN3 and a molecular weight of 360.30 g/mol. Its IUPAC name is 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID5091302
Molecular FormulaC18H22BrN3
Molecular Weight360.30 g/mol
Exact Mass359.10
IUPAC Name1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
SMILESCc1cccc(C(c2cccc(Br)c2)N2CCCNCC2)n1
InChIInChI=1S/C18H22BrN3/c1-14-5-2-8-17(21-14)18(15-6-3-7-16(19)13-15)22-11-4-9-20-10-12-22/h2-3,5-8,13,18,20H,4,9-12H2,1H3
InChIKeyITQDWCQCVRRCJV-UHFFFAOYSA-N
XLogP3.54
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(6-methyl-2-pyridinyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3816989
2-[(3-bromophenyl)-(1,4-diazepan-1-yl)methyl]quinoline
CID 3398080
1-[(3-bromophenyl)-phenylmethyl]-1,4-diazepane
CID 3457794
1-[bis(3-bromophenyl)methyl]piperazine
CID 3761882
1-[(3-bromophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 3682200
1-[(3-bromophenyl)-(5-methyl-2-pyridinyl)methyl]piperazine
CID 3721209
1-[(2,4-difluorophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3330393
1-[(3-bromophenyl)-pyridin-4-ylmethyl]piperazine
CID 3592490
1-[(3-bromophenyl)-(5-chloro-2-ethoxyphenyl)methyl]-1,4-diazepane
CID 3798874
1-[(6-methyl-2-pyridinyl)-naphthalen-1-ylmethyl]piperazine
CID 5023904
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[(S)-(6-methyl-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171280805

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane (CID 5091302) is 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane is Cc1cccc(C(c2cccc(Br)c2)N2CCCNCC2)n1.
What is the InChIKey of 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is ITQDWCQCVRRCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3/c1-14-5-2-8-17(21-14)18(15-6-3-7-16(19)13-15)22-11-4-9-20-10-12-22/h2-3,5-8,13,18,20H,4,9-12H2,1H3.
What are the key properties of 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane?
1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 360.30 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)-(6-methyl-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 5091302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).