[3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

C27H22FNO2 — CID 70696280

IUPAC[3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(F)cc1
InChIInChI=1S/C27H22FNO2/c28-22-12-14-24(15-13-22)31-18-23-16-20-7-1-2-8-21(20)17-29(23)27(30)26-11-5-9-19-6-3-4-10-25(19)26/h1-15,23H,16-18H2
InChIKeyPKMSJCCDDBLXME-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.62
Rot. Bonds4

About [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone

[3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 70696280) has the molecular formula C27H22FNO2 and a molecular weight of 411.48 g/mol. Its IUPAC name is [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID70696280
Molecular FormulaC27H22FNO2
Molecular Weight411.48 g/mol
Exact Mass411.16
IUPAC Name[3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(F)cc1
InChIInChI=1S/C27H22FNO2/c28-22-12-14-24(15-13-22)31-18-23-16-20-7-1-2-8-21(20)17-29(23)27(30)26-11-5-9-19-6-3-4-10-25(19)26/h1-15,23H,16-18H2
InChIKeyPKMSJCCDDBLXME-UHFFFAOYSA-N
XLogP5.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 70696280) is [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(F)cc1.
What is the InChIKey of [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is PKMSJCCDDBLXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO2/c28-22-12-14-24(15-13-22)31-18-23-16-20-7-1-2-8-21(20)17-29(23)27(30)26-11-5-9-19-6-3-4-10-25(19)26/h1-15,23H,16-18H2.
What are the key properties of [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 411.48 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70696280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).