1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone

C23H26BrClN6O2 — CID 67955449

IUPAC1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C23H26BrClN6O2/c1-15(32)30-8-2-7-29(9-10-30)14-17-11-18(25)12-26-23(17)33-20-6-5-19-22(21(20)24)27-28-31(19)13-16-3-4-16/h5-6,11-12,16H,2-4,7-10,13-14H2,1H3
InChIKeyYZPCZTXNVRUFEK-UHFFFAOYSA-N
MW533.86 g/mol
LogP4.50
Rot. Bonds6

About 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone

1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 67955449) has the molecular formula C23H26BrClN6O2 and a molecular weight of 533.86 g/mol. Its IUPAC name is 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID67955449
Molecular FormulaC23H26BrClN6O2
Molecular Weight533.86 g/mol
Exact Mass532.10
IUPAC Name1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1
InChIInChI=1S/C23H26BrClN6O2/c1-15(32)30-8-2-7-29(9-10-30)14-17-11-18(25)12-26-23(17)33-20-6-5-19-22(21(20)24)27-28-31(19)13-16-3-4-16/h5-6,11-12,16H,2-4,7-10,13-14H2,1H3
InChIKeyYZPCZTXNVRUFEK-UHFFFAOYSA-N
XLogP4.50
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.86
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-5-[[5-chloro-3-(piperidin-1-ylmethyl)-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole
CID 50995475
1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 67955186
1-[4-[[5-chloro-2-[1-(cyclopropylmethyl)-4-methylbenzotriazol-5-yl]oxy-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
CID 123425755
(2S)-1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 67955976
N-[[1-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]azetidin-3-yl]methyl]methanesulfonamide
CID 67955971
methyl 4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-4-chloro-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 123892662
(1S,4S)-5-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1-tert-butyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67960509
5-[[5-chloro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]-1-(cyclopropylmethyl)benzotriazole-4-carbonitrile
CID 67954875
tert-butyl 2-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-fluoro-3-pyridinyl]methyl]-2,8-diazaspiro[3.5]nonane-8-carboxylate
CID 67955249
4-bromo-1-(cyclopropylmethyl)-5-[[5-fluoro-3-[(9-methylsulfonyl-3,9-diazabicyclo[3.3.1]nonan-3-yl)methyl]-2-pyridinyl]oxy]benzotriazole
CID 67968305
4-bromo-1-(cyclopropylmethyl)-5-[[6-fluoro-3-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-pyridinyl]oxy]benzotriazole
CID 67955289
tert-butyl 4-[3-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-2-hydroxypropyl]-1,4-diazepane-1-carboxylate
CID 67606256

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone (CID 67955449) is 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(Cc2cc(Cl)cnc2Oc2ccc3c(nnn3CC3CC3)c2Br)CC1.
What is the InChIKey of 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YZPCZTXNVRUFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrClN6O2/c1-15(32)30-8-2-7-29(9-10-30)14-17-11-18(25)12-26-23(17)33-20-6-5-19-22(21(20)24)27-28-31(19)13-16-3-4-16/h5-6,11-12,16H,2-4,7-10,13-14H2,1H3.
What are the key properties of 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 533.86 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[4-bromo-1-(cyclopropylmethyl)benzotriazol-5-yl]oxy-5-chloro-3-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 67955449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).