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

C27H21F2NO2 — CID 70685794

IUPAC[3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(F)cc1F
InChIInChI=1S/C27H21F2NO2/c28-21-12-13-26(25(29)15-21)32-17-22-14-19-7-1-2-8-20(19)16-30(22)27(31)24-11-5-9-18-6-3-4-10-23(18)24/h1-13,15,22H,14,16-17H2
InChIKeyWBVHBINTMLXBLQ-UHFFFAOYSA-N
MW429.47 g/mol
LogP5.76
Rot. Bonds4

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

[3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (PubChem CID 70685794) has the molecular formula C27H21F2NO2 and a molecular weight of 429.47 g/mol. Its IUPAC name is [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
PubChem CID70685794
Molecular FormulaC27H21F2NO2
Molecular Weight429.47 g/mol
Exact Mass429.15
IUPAC Name[3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(F)cc1F
InChIInChI=1S/C27H21F2NO2/c28-21-12-13-26(25(29)15-21)32-17-22-14-19-7-1-2-8-20(19)16-30(22)27(31)24-11-5-9-18-6-3-4-10-23(18)24/h1-13,15,22H,14,16-17H2
InChIKeyWBVHBINTMLXBLQ-UHFFFAOYSA-N
XLogP5.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone (CID 70685794) is [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(F)cc1F.
What is the InChIKey of [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
The InChIKey is WBVHBINTMLXBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2NO2/c28-21-12-13-26(25(29)15-21)32-17-22-14-19-7-1-2-8-20(19)16-30(22)27(31)24-11-5-9-18-6-3-4-10-23(18)24/h1-13,15,22H,14,16-17H2.
What are the key properties of [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone?
[3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone has a molecular weight of 429.47 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,4-difluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 70685794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).