6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

C20H22BrClN2O2 — CID 18713086

IUPAC6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESOOCC1CC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1
InChIInChI=1S/C20H22BrClN2O2/c21-15-7-14-2-1-12-8-16(22)3-4-18(12)19(20(14)24-10-15)13-5-6-23-17(9-13)11-26-25/h3-4,7-8,10,13,17,19,23,25H,1-2,5-6,9,11H2
InChIKeyBSORMFNNOCALGF-UHFFFAOYSA-N
MW437.77 g/mol
LogP4.59
Rot. Bonds3

About 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (PubChem CID 18713086) has the molecular formula C20H22BrClN2O2 and a molecular weight of 437.77 g/mol. Its IUPAC name is 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound Name6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID18713086
Molecular FormulaC20H22BrClN2O2
Molecular Weight437.77 g/mol
Exact Mass436.06
IUPAC Name6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESOOCC1CC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1
InChIInChI=1S/C20H22BrClN2O2/c21-15-7-14-2-1-12-8-16(22)3-4-18(12)19(20(14)24-10-15)13-5-6-23-17(9-13)11-26-25/h3-4,7-8,10,13,17,19,23,25H,1-2,5-6,9,11H2
InChIKeyBSORMFNNOCALGF-UHFFFAOYSA-N
XLogP4.59
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.77
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene with MolForge

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Related Compounds

(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 59880724
6-bromo-13-chloro-2-[2-(hydroperoxymethyl)-1-methylpiperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 18722690
N-[1-[(2S)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-methoxypropyl)piperidin-1-yl]butan-2-yl]-methylboronamidic acid;6-bromo-13-chloro-2-[(2S)-2-(3-methoxypropyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 91031534
(2-aminophenyl)-[4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]methanone;(2S)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;bis((2R)-6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene);6-bromo-13-chloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;methane
CID 158560073
(2R)-6-bromo-13-methyl-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene;ethane
CID 142002599
1-[4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-(1,2-dihydropyridin-4-yl)ethanone
CID 163962174
(2R)-6-bromo-13,15-dichloro-2-piperidin-4-yl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 59070200
2-[4-[(3S)-3-benzylpiperazin-1-yl]piperidin-1-yl]-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 58635527
4-[2-[2-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazin-1-yl]-2-oxoethyl]-N-hydroxypiperidine-1-carboxamide
CID 91173002
[4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-1-methylpiperidin-2-yl]-[3-[(5-methylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 59880665
ethyl 2-[benzyl(3-pyrrol-1-ylpropyl)carbamoyl]-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidine-1-carboxylate
CID 59884709
(2R)-6,13-dichloro-2-(2-chloroethyl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 142920791

Frequently Asked Questions

What is the IUPAC name of 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The IUPAC name of 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene (CID 18713086) is 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.
What is the SMILES notation for 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The canonical SMILES for 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is OOCC1CC(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1.
What is the InChIKey of 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
The InChIKey is BSORMFNNOCALGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrClN2O2/c21-15-7-14-2-1-12-8-16(22)3-4-18(12)19(20(14)24-10-15)13-5-6-23-17(9-13)11-26-25/h3-4,7-8,10,13,17,19,23,25H,1-2,5-6,9,11H2.
What are the key properties of 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene?
6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene has a molecular weight of 437.77 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-13-chloro-2-[2-(hydroperoxymethyl)piperidin-4-yl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene is sourced from PubChem (CID 18713086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).