1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine

C21H24Br2N2O2 — CID 68927097

IUPAC1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine
SMILESBrc1cc(Br)cc(CO[C@H]2CCOc3ccccc3[C@H]2N2CCNCC2)c1
InChIInChI=1S/C21H24Br2N2O2/c22-16-11-15(12-17(23)13-16)14-27-20-5-10-26-19-4-2-1-3-18(19)21(20)25-8-6-24-7-9-25/h1-4,11-13,20-21,24H,5-10,14H2/t20-,21+/m0/s1
InChIKeyJLXWHSFHBAJJRL-LEWJYISDSA-N
MW496.24 g/mol
LogP4.53
Rot. Bonds4

About 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine

1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine (PubChem CID 68927097) has the molecular formula C21H24Br2N2O2 and a molecular weight of 496.24 g/mol. Its IUPAC name is 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine.

Molecular Properties

Compound Name1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine
PubChem CID68927097
Molecular FormulaC21H24Br2N2O2
Molecular Weight496.24 g/mol
Exact Mass494.02
IUPAC Name1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine
SMILESBrc1cc(Br)cc(CO[C@H]2CCOc3ccccc3[C@H]2N2CCNCC2)c1
InChIInChI=1S/C21H24Br2N2O2/c22-16-11-15(12-17(23)13-16)14-27-20-5-10-26-19-4-2-1-3-18(19)21(20)25-8-6-24-7-9-25/h1-4,11-13,20-21,24H,5-10,14H2/t20-,21+/m0/s1
InChIKeyJLXWHSFHBAJJRL-LEWJYISDSA-N
XLogP4.53
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.24
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride
CID 68920566
1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine;dihydrochloride
CID 68927096
1-[(3R,4S)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
CID 68922966
1-[3-[(3,5-dichlorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
CID 68921068
1-[(5S,6S)-6-[(3,5-dibromophenyl)methoxy]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazine;dihydrochloride
CID 68924734
1-[(1R,2R)-2-[(3,5-dibromophenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
CID 68920361
1-[(3S,4R)-3-[(3,5-dibromophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]-N,N-dimethylpiperidin-4-amine
CID 68924781
1-[3-[(3-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine
CID 23149260
1-[3-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dihydrochloride
CID 87626049
1-[3-[(3,5-difluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;methanesulfonic acid
CID 87623450
1-[2-[(3,5-dimethylphenyl)methoxy]-2,3-dihydro-1H-inden-1-yl]piperazine;dihydrochloride
CID 68927068
1-[(3S,4R)-3-[(3-chloro-5-fluorophenyl)methoxy]-3,4-dihydro-2H-chromen-4-yl]piperazine;dibenzoyl 2,3-dihydroxybutanedioate
CID 172848376

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine?
The IUPAC name of 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine (CID 68927097) is 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine.
What is the SMILES notation for 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine?
The canonical SMILES for 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine is Brc1cc(Br)cc(CO[C@H]2CCOc3ccccc3[C@H]2N2CCNCC2)c1.
What is the InChIKey of 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine?
The InChIKey is JLXWHSFHBAJJRL-LEWJYISDSA-N. The full InChI is InChI=1S/C21H24Br2N2O2/c22-16-11-15(12-17(23)13-16)14-27-20-5-10-26-19-4-2-1-3-18(19)21(20)25-8-6-24-7-9-25/h1-4,11-13,20-21,24H,5-10,14H2/t20-,21+/m0/s1.
What are the key properties of 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine?
1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine has a molecular weight of 496.24 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-4-[(3,5-dibromophenyl)methoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]piperazine is sourced from PubChem (CID 68927097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).