2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole

C19H20BrN3O — CID 112719850

IUPAC2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
SMILESBrc1ccc(-c2nc3cc(CN4CCCNCC4)ccc3o2)cc1
InChIInChI=1S/C19H20BrN3O/c20-16-5-3-15(4-6-16)19-22-17-12-14(2-7-18(17)24-19)13-23-10-1-8-21-9-11-23/h2-7,12,21H,1,8-11,13H2
InChIKeyJWJQLVNJSIZQGS-UHFFFAOYSA-N
MW386.29 g/mol
LogP4.05
Rot. Bonds3

About 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole

2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole (PubChem CID 112719850) has the molecular formula C19H20BrN3O and a molecular weight of 386.29 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
PubChem CID112719850
Molecular FormulaC19H20BrN3O
Molecular Weight386.29 g/mol
Exact Mass385.08
IUPAC Name2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole
SMILESBrc1ccc(-c2nc3cc(CN4CCCNCC4)ccc3o2)cc1
InChIInChI=1S/C19H20BrN3O/c20-16-5-3-15(4-6-16)19-22-17-12-14(2-7-18(17)24-19)13-23-10-1-8-21-9-11-23/h2-7,12,21H,1,8-11,13H2
InChIKeyJWJQLVNJSIZQGS-UHFFFAOYSA-N
XLogP4.05
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazol-2-yl]aniline
CID 83949534
5-(1,4-diazepan-1-ylmethyl)-2-piperidin-4-yl-1,3-benzoxazole
CID 83949548
2-(4-chlorophenyl)-5-(piperidin-1-ylmethyl)-1,3-benzoxazole
CID 2825944
[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]methanol
CID 83949668
2-(3-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682454
2-(3-iodophenyl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole
CID 91682457
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500375
2-(3-bromophenyl)-5-[[(3R)-3-methylpiperidin-1-yl]methyl]-1,3-benzoxazole
CID 99968200
2-[(4-methylpiperazin-1-yl)methyl]-5-(piperazin-1-ylmethyl)-1,3-benzoxazole
CID 83949516
2-(4-chlorophenyl)-5-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-benzoxazole
CID 617954
1-[[4-(1,4,7,10-tetrazacyclododec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 12979841
CID 89035769
CID 89035769

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole?
The IUPAC name of 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole (CID 112719850) is 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole?
The canonical SMILES for 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole is Brc1ccc(-c2nc3cc(CN4CCCNCC4)ccc3o2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole?
The InChIKey is JWJQLVNJSIZQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O/c20-16-5-3-15(4-6-16)19-22-17-12-14(2-7-18(17)24-19)13-23-10-1-8-21-9-11-23/h2-7,12,21H,1,8-11,13H2.
What are the key properties of 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole?
2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole has a molecular weight of 386.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3-benzoxazole is sourced from PubChem (CID 112719850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).