6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one

C27H31FN2O3 — CID 67767414

IUPAC6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OCCCN1CCC(c3[nH]cc4cc(F)ccc34)CC1)CCCC2=O
InChIInChI=1S/C27H31FN2O3/c1-32-25-16-23-19(4-2-5-24(23)31)15-26(25)33-13-3-10-30-11-8-18(9-12-30)27-22-7-6-21(28)14-20(22)17-29-27/h6-7,14-18,29H,2-5,8-13H2,1H3
InChIKeyJBMSHFXGDJVNEW-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.48
Rot. Bonds7

About 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one

6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 67767414) has the molecular formula C27H31FN2O3 and a molecular weight of 450.55 g/mol. Its IUPAC name is 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID67767414
Molecular FormulaC27H31FN2O3
Molecular Weight450.55 g/mol
Exact Mass450.23
IUPAC Name6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OCCCN1CCC(c3[nH]cc4cc(F)ccc34)CC1)CCCC2=O
InChIInChI=1S/C27H31FN2O3/c1-32-25-16-23-19(4-2-5-24(23)31)15-26(25)33-13-3-10-30-11-8-18(9-12-30)27-22-7-6-21(28)14-20(22)17-29-27/h6-7,14-18,29H,2-5,8-13H2,1H3
InChIKeyJBMSHFXGDJVNEW-UHFFFAOYSA-N
XLogP5.48
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.48
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-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one (CID 67767414) is 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(cc1OCCCN1CCC(c3[nH]cc4cc(F)ccc34)CC1)CCCC2=O.
What is the InChIKey of 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is JBMSHFXGDJVNEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O3/c1-32-25-16-23-19(4-2-5-24(23)31)15-26(25)33-13-3-10-30-11-8-18(9-12-30)27-22-7-6-21(28)14-20(22)17-29-27/h6-7,14-18,29H,2-5,8-13H2,1H3.
What are the key properties of 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one?
6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 450.55 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(5-fluoro-2H-isoindol-1-yl)piperidin-1-yl]propoxy]-7-methoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 67767414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).