2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone

C20H26BrN3O2 — CID 91647973

IUPAC2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCCCc2c(Br)cccc21)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C20H26BrN3O2/c21-17-5-3-6-18-16(17)4-1-2-9-24(18)14-19(25)22-10-12-23(13-11-22)20(26)15-7-8-15/h3,5-6,15H,1-2,4,7-14H2
InChIKeySSWGZTNDKYUGOK-UHFFFAOYSA-N
MW420.35 g/mol
LogP2.67
Rot. Bonds3

About 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone

2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (PubChem CID 91647973) has the molecular formula C20H26BrN3O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
PubChem CID91647973
Molecular FormulaC20H26BrN3O2
Molecular Weight420.35 g/mol
Exact Mass419.12
IUPAC Name2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
SMILESO=C(CN1CCCCc2c(Br)cccc21)N1CCN(C(=O)C2CC2)CC1
InChIInChI=1S/C20H26BrN3O2/c21-17-5-3-6-18-16(17)4-1-2-9-24(18)14-19(25)22-10-12-23(13-11-22)20(26)15-7-8-15/h3,5-6,15H,1-2,4,7-14H2
InChIKeySSWGZTNDKYUGOK-UHFFFAOYSA-N
XLogP2.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 56828575
1-[2-(azetidin-1-yl)-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 60839962
(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cyclopent-3-en-1-ylmethanone
CID 75454585
2-(2-bromophenyl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 113002935
2-(6-methoxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 71844273
2-(3,4-dihydro-2H-quinolin-1-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 54816851
1-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]-3,4-dihydro-2H-quinoline-5-carboxamide
CID 78897377
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
2-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-1-piperidin-1-ylethanone
CID 114337628
1-[2-[2-(cyclopropanecarbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl]-2-oxoethyl]pyrrolidin-2-one
CID 133070041
(4-bromo-2,3-dihydroindol-1-yl)-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]methanone
CID 174895884
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 43009927

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone (CID 91647973) is 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is O=C(CN1CCCCc2c(Br)cccc21)N1CCN(C(=O)C2CC2)CC1.
What is the InChIKey of 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
The InChIKey is SSWGZTNDKYUGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN3O2/c21-17-5-3-6-18-16(17)4-1-2-9-24(18)14-19(25)22-10-12-23(13-11-22)20(26)15-7-8-15/h3,5-6,15H,1-2,4,7-14H2.
What are the key properties of 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone?
2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone has a molecular weight of 420.35 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 91647973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).