6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one

C26H28FN3O2 — CID 52948256

IUPAC6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1OCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIInChI=1S/C26H28FN3O2/c1-18-14-20-17-28-26(31)23(20)16-25(18)32-13-3-8-29-9-11-30(12-10-29)24-5-2-4-19-15-21(27)6-7-22(19)24/h2,4-7,14-16H,3,8-13,17H2,1H3,(H,28,31)
InChIKeyQHUHMRAZOMFJRX-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.12
Rot. Bonds6

About 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one

6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one (PubChem CID 52948256) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one
PubChem CID52948256
Molecular FormulaC26H28FN3O2
Molecular Weight433.53 g/mol
Exact Mass433.22
IUPAC Name6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one
SMILESCc1cc2c(cc1OCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2
InChIInChI=1S/C26H28FN3O2/c1-18-14-20-17-28-26(31)23(20)16-25(18)32-13-3-8-29-9-11-30(12-10-29)24-5-2-4-19-15-21(27)6-7-22(19)24/h2,4-7,14-16H,3,8-13,17H2,1H3,(H,28,31)
InChIKeyQHUHMRAZOMFJRX-UHFFFAOYSA-N
XLogP4.12
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one (CID 52948256) is 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one is Cc1cc2c(cc1OCCCN1CCN(c3cccc4cc(F)ccc34)CC1)C(=O)NC2.
What is the InChIKey of 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is QHUHMRAZOMFJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-18-14-20-17-28-26(31)23(20)16-25(18)32-13-3-8-29-9-11-30(12-10-29)24-5-2-4-19-15-21(27)6-7-22(19)24/h2,4-7,14-16H,3,8-13,17H2,1H3,(H,28,31).
What are the key properties of 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one?
6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 433.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(6-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-5-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 52948256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).