(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

C20H26BrN5O2 — CID 17479393

IUPAC(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1Br
InChIInChI=1S/C20H26BrN5O2/c1-28-17-7-6-15(13-16(17)21)20(27)25-11-9-24(10-12-25)14-19-23-22-18-5-3-2-4-8-26(18)19/h6-7,13H,2-5,8-12,14H2,1H3
InChIKeyQJAXZCMSLYBXSK-UHFFFAOYSA-N
MW448.37 g/mol
LogP2.73
Rot. Bonds4

About (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone

(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (PubChem CID 17479393) has the molecular formula C20H26BrN5O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
PubChem CID17479393
Molecular FormulaC20H26BrN5O2
Molecular Weight448.37 g/mol
Exact Mass447.13
IUPAC Name(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1Br
InChIInChI=1S/C20H26BrN5O2/c1-28-17-7-6-15(13-16(17)21)20(27)25-11-9-24(10-12-25)14-19-23-22-18-5-3-2-4-8-26(18)19/h6-7,13H,2-5,8-12,14H2,1H3
InChIKeyQJAXZCMSLYBXSK-UHFFFAOYSA-N
XLogP2.73
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

(3-bromo-4-methoxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 46685283
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51218725
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
[4-[[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32641638
(3-bromo-4-methoxyphenyl)-[4-(furan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3549117
naphthalen-1-yl-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone
CID 46449540
3-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 46524653
1-[4-(3-bromo-4-methoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110799749
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1116506
2-[(3-methoxyphenyl)methoxy]-1-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46469421
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 75526866
1-(3-bromo-4-methoxybenzoyl)piperidine-3-carboxylic acid
CID 43241951

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone (CID 17479393) is (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)cc1Br.
What is the InChIKey of (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is QJAXZCMSLYBXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2/c1-28-17-7-6-15(13-16(17)21)20(27)25-11-9-24(10-12-25)14-19-23-22-18-5-3-2-4-8-26(18)19/h6-7,13H,2-5,8-12,14H2,1H3.
What are the key properties of (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone?
(3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 448.37 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 17479393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).