[2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C18H20BrN3O2 — CID 78875685

IUPAC[2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cccnc2Oc2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-21-9-4-10-22(12-11-21)18(23)16-7-3-8-20-17(16)24-15-6-2-5-14(19)13-15/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyYAZYKLRPQIXNTF-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.41
Rot. Bonds3

About [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 78875685) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID78875685
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name[2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCN1CCCN(C(=O)c2cccnc2Oc2cccc(Br)c2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-21-9-4-10-22(12-11-21)18(23)16-7-3-8-20-17(16)24-15-6-2-5-14(19)13-15/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyYAZYKLRPQIXNTF-UHFFFAOYSA-N
XLogP3.41
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 78875685) is [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CN1CCCN(C(=O)c2cccnc2Oc2cccc(Br)c2)CC1.
What is the InChIKey of [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is YAZYKLRPQIXNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-21-9-4-10-22(12-11-21)18(23)16-7-3-8-20-17(16)24-15-6-2-5-14(19)13-15/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 390.28 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromophenoxy)-3-pyridinyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 78875685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).