azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone

C20H29BrN2O2 — CID 1293873

IUPACazepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(Br)cc1CN1CCC[C@H](C(=O)N2CCCCCC2)C1
InChIInChI=1S/C20H29BrN2O2/c1-25-19-9-8-18(21)13-17(19)15-22-10-6-7-16(14-22)20(24)23-11-4-2-3-5-12-23/h8-9,13,16H,2-7,10-12,14-15H2,1H3/t16-/m0/s1
InChIKeyIXIFGHGIRITVND-INIZCTEOSA-N
MW409.37 g/mol
LogP4.07
Rot. Bonds4

About azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone

azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone (PubChem CID 1293873) has the molecular formula C20H29BrN2O2 and a molecular weight of 409.37 g/mol. Its IUPAC name is azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone
PubChem CID1293873
Molecular FormulaC20H29BrN2O2
Molecular Weight409.37 g/mol
Exact Mass408.14
IUPAC Nameazepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone
SMILESCOc1ccc(Br)cc1CN1CCC[C@H](C(=O)N2CCCCCC2)C1
InChIInChI=1S/C20H29BrN2O2/c1-25-19-9-8-18(21)13-17(19)15-22-10-6-7-16(14-22)20(24)23-11-4-2-3-5-12-23/h8-9,13,16H,2-7,10-12,14-15H2,1H3/t16-/m0/s1
InChIKeyIXIFGHGIRITVND-INIZCTEOSA-N
XLogP4.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone with MolForge

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Related Compounds

(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231
piperidin-1-yl-[1-[(2,4,5-trimethoxyphenyl)methyl]piperidin-3-yl]methanone;hydrochloride
CID 163326491
(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]-N,N-diethylpiperidine-3-carboxamide
CID 1067982
[(3S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 756481
[1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 3409928
[1-[(3-bromophenyl)methyl]piperidin-3-yl]-piperidin-1-ylmethanone
CID 2931967
1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-amine;hydrochloride
CID 119909997
1-[(5-bromo-2-methoxyphenyl)methyl]azetidine
CID 130159732
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
(3R)-1-acetyl-N-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 52512867
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
2-[(5-bromo-2-methoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 78950366

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone (CID 1293873) is azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone is COc1ccc(Br)cc1CN1CCC[C@H](C(=O)N2CCCCCC2)C1.
What is the InChIKey of azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone?
The InChIKey is IXIFGHGIRITVND-INIZCTEOSA-N. The full InChI is InChI=1S/C20H29BrN2O2/c1-25-19-9-8-18(21)13-17(19)15-22-10-6-7-16(14-22)20(24)23-11-4-2-3-5-12-23/h8-9,13,16H,2-7,10-12,14-15H2,1H3/t16-/m0/s1.
What are the key properties of azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone?
azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone has a molecular weight of 409.37 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone is sourced from PubChem (CID 1293873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).