2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

C21H27BrN4O2 — CID 55556789

IUPAC2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C21H27BrN4O2/c1-15(28-18-10-8-17(22)9-11-18)21(27)25-12-5-6-16(14-25)20-24-23-19-7-3-2-4-13-26(19)20/h8-11,15-16H,2-7,12-14H2,1H3
InChIKeyUPGWCJQRUWVBKN-UHFFFAOYSA-N
MW447.38 g/mol
LogP3.94
Rot. Bonds4

About 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one

2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 55556789) has the molecular formula C21H27BrN4O2 and a molecular weight of 447.38 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
PubChem CID55556789
Molecular FormulaC21H27BrN4O2
Molecular Weight447.38 g/mol
Exact Mass446.13
IUPAC Name2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C21H27BrN4O2/c1-15(28-18-10-8-17(22)9-11-18)21(27)25-12-5-6-16(14-25)20-24-23-19-7-3-2-4-13-26(19)20/h8-11,15-16H,2-7,12-14H2,1H3
InChIKeyUPGWCJQRUWVBKN-UHFFFAOYSA-N
XLogP3.94
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 16583420
2-methyl-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 42947532
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 75479278
(4-methoxyphenyl)-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 74614299
(2R)-2-phenoxy-1-[(2S)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)pyrrolidin-1-yl]propan-1-one
CID 51938495
2-amino-3-methoxy-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 120984548
2-(4-bromophenoxy)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119493382
2-(4-methoxyphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 55555709
N-[3-methyl-1-oxo-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]butan-2-yl]-2-phenylacetamide
CID 55556885
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
2-[4-(2-methylpropyl)phenyl]-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]ethanone
CID 134003141
2-(4-bromophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66261639

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one (CID 55556789) is 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is CC(Oc1ccc(Br)cc1)C(=O)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is UPGWCJQRUWVBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2/c1-15(28-18-10-8-17(22)9-11-18)21(27)25-12-5-6-16(14-25)20-24-23-19-7-3-2-4-13-26(19)20/h8-11,15-16H,2-7,12-14H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one?
2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 447.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 55556789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).