1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine

C23H29FN2O3 — CID 134844665

IUPAC1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
SMILESCOc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OCC2
InChIInChI=1S/C23H29FN2O3/c1-27-22-15-17-8-14-29-21(20(17)16-23(22)28-2)7-9-25-10-12-26(13-11-25)19-5-3-18(24)4-6-19/h3-6,15-16,21H,7-14H2,1-2H3/t21-/m0/s1
InChIKeyPAHAVOZGHBZJNZ-NRFANRHFSA-N
MW400.49 g/mol
LogP3.67
Rot. Bonds6

About 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine

1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine (PubChem CID 134844665) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine.

Molecular Properties

Compound Name1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
PubChem CID134844665
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine
SMILESCOc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OCC2
InChIInChI=1S/C23H29FN2O3/c1-27-22-15-17-8-14-29-21(20(17)16-23(22)28-2)7-9-25-10-12-26(13-11-25)19-5-3-18(24)4-6-19/h3-6,15-16,21H,7-14H2,1-2H3/t21-/m0/s1
InChIKeyPAHAVOZGHBZJNZ-NRFANRHFSA-N
XLogP3.67
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 12686482
1-[2-(6-fluoro-3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-(4-methoxyphenyl)piperazine;dihydrochloride
CID 23288867
1-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]-4-(2-methoxyphenyl)piperazine
CID 12686484
1-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide
CID 23288874
1-(3-chlorophenyl)-4-[2-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)ethyl]piperazine
CID 12686486
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine
CID 57245613
N-hydroxy-2-[1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-yl]-N-methylacetamide
CID 139807632
(1S)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromen-6-amine;methylurea
CID 67633946
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
CID 23288826
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-4-(4-fluorophenyl)piperazine;dihydrochloride
CID 23288788
bis(1-(4-chlorophenyl)-4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazine);hydrate;tetrahydrochloride
CID 173295089
1-[2-(4,4-dimethyl-1,3-dihydroisochromen-1-yl)ethyl]-4-(4-fluorophenyl)piperazine
CID 23288766

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine?
The IUPAC name of 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine (CID 134844665) is 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine.
What is the SMILES notation for 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine?
The canonical SMILES for 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine is COc1cc2c(cc1OC)[C@H](CCN1CCN(c3ccc(F)cc3)CC1)OCC2.
What is the InChIKey of 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine?
The InChIKey is PAHAVOZGHBZJNZ-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-27-22-15-17-8-14-29-21(20(17)16-23(22)28-2)7-9-25-10-12-26(13-11-25)19-5-3-18(24)4-6-19/h3-6,15-16,21H,7-14H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine?
1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine has a molecular weight of 400.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S)-6,7-dimethoxy-3,4-dihydro-1H-isochromen-1-yl]ethyl]-4-(4-fluorophenyl)piperazine is sourced from PubChem (CID 134844665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).