1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine

C24H31FN2O3 — CID 12686482

IUPAC1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
SMILESCOc1cc2c(cc1OC)C(CCN1CCN(c3ccc(F)cc3)CC1)OCCC2
InChIInChI=1S/C24H31FN2O3/c1-28-23-16-18-4-3-15-30-22(21(18)17-24(23)29-2)9-10-26-11-13-27(14-12-26)20-7-5-19(25)6-8-20/h5-8,16-17,22H,3-4,9-15H2,1-2H3
InChIKeyQFUGRABRLLQWMJ-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.06
Rot. Bonds6

About 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine

1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine (PubChem CID 12686482) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
PubChem CID12686482
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
SMILESCOc1cc2c(cc1OC)C(CCN1CCN(c3ccc(F)cc3)CC1)OCCC2
InChIInChI=1S/C24H31FN2O3/c1-28-23-16-18-4-3-15-30-22(21(18)17-24(23)29-2)9-10-26-11-13-27(14-12-26)20-7-5-19(25)6-8-20/h5-8,16-17,22H,3-4,9-15H2,1-2H3
InChIKeyQFUGRABRLLQWMJ-UHFFFAOYSA-N
XLogP4.06
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine with MolForge

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Related Compounds

1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
CID 134844665
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 12686484
1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
CID 12686486
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
1-(4-chlorobutyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepine
CID 20522674
bis(1-[(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methyl]-4-pyridin-2-ylpiperazine);hydrate;dihydrochloride
CID 70488030
N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807632
1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 23288766
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
CID 67633946
1-(4-fluorophenyl)-4-[2-(3-methyl-3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine
CID 23288813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine (CID 12686482) is 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine is COc1cc2c(cc1OC)C(CCN1CCN(c3ccc(F)cc3)CC1)OCCC2.
What is the InChIKey of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is QFUGRABRLLQWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-28-23-16-18-4-3-15-30-22(21(18)17-24(23)29-2)9-10-26-11-13-27(14-12-26)20-7-5-19(25)6-8-20/h5-8,16-17,22H,3-4,9-15H2,1-2H3.
What are the key properties of 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine?
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 414.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 12686482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).