2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one

C37H32F2N2O2 — CID 168948213

IUPAC2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one
SMILESCN1CCC(COc2ccc3cc(C#CC#CCC(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)ccc3c2)CC1
InChIInChI=1S/C37H32F2N2O2/c1-40-19-17-27(18-20-40)25-43-32-15-13-28-21-26(11-12-29(28)22-32)7-3-2-4-10-36(34-23-31(38)14-16-35(34)39)41-24-30-8-5-6-9-33(30)37(41)42/h5-6,8-9,11-16,21-23,27,36H,10,17-20,24-25H2,1H3
InChIKeyMWKHFWYIQLINFP-UHFFFAOYSA-N
MW574.67 g/mol
LogP6.98
Rot. Bonds6

About 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one

2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one (PubChem CID 168948213) has the molecular formula C37H32F2N2O2 and a molecular weight of 574.67 g/mol. Its IUPAC name is 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one
PubChem CID168948213
Molecular FormulaC37H32F2N2O2
Molecular Weight574.67 g/mol
Exact Mass574.24
IUPAC Name2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one
SMILESCN1CCC(COc2ccc3cc(C#CC#CCC(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)ccc3c2)CC1
InChIInChI=1S/C37H32F2N2O2/c1-40-19-17-27(18-20-40)25-43-32-15-13-28-21-26(11-12-29(28)22-32)7-3-2-4-10-36(34-23-31(38)14-16-35(34)39)41-24-30-8-5-6-9-33(30)37(41)42/h5-6,8-9,11-16,21-23,27,36H,10,17-20,24-25H2,1H3
InChIKeyMWKHFWYIQLINFP-UHFFFAOYSA-N
XLogP6.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one (CID 168948213) is 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one is CN1CCC(COc2ccc3cc(C#CC#CCC(c4cc(F)ccc4F)N4Cc5ccccc5C4=O)ccc3c2)CC1.
What is the InChIKey of 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one?
The InChIKey is MWKHFWYIQLINFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N2O2/c1-40-19-17-27(18-20-40)25-43-32-15-13-28-21-26(11-12-29(28)22-32)7-3-2-4-10-36(34-23-31(38)14-16-35(34)39)41-24-30-8-5-6-9-33(30)37(41)42/h5-6,8-9,11-16,21-23,27,36H,10,17-20,24-25H2,1H3.
What are the key properties of 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one?
2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one has a molecular weight of 574.67 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,5-difluorophenyl)-6-[6-[(1-methylpiperidin-4-yl)methoxy]naphthalen-2-yl]hexa-3,5-diynyl]-3H-isoindol-1-one is sourced from PubChem (CID 168948213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).