[1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol

C16H14FNO — CID 67858434

IUPAC[1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol
SMILESOCc1cc2ccccc2c(C2(F)C=CC=CC2)n1
InChIInChI=1S/C16H14FNO/c17-16(8-4-1-5-9-16)15-14-7-3-2-6-12(14)10-13(11-19)18-15/h1-8,10,19H,9,11H2
InChIKeySWYGNSFMWFTMMS-UHFFFAOYSA-N
MW255.29 g/mol
LogP3.41
Rot. Bonds2

About [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol

[1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol (PubChem CID 67858434) has the molecular formula C16H14FNO and a molecular weight of 255.29 g/mol. Its IUPAC name is [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol.

Molecular Properties

Compound Name[1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol
PubChem CID67858434
Molecular FormulaC16H14FNO
Molecular Weight255.29 g/mol
Exact Mass255.11
IUPAC Name[1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol
SMILESOCc1cc2ccccc2c(C2(F)C=CC=CC2)n1
InChIInChI=1S/C16H14FNO/c17-16(8-4-1-5-9-16)15-14-7-3-2-6-12(14)10-13(11-19)18-15/h1-8,10,19H,9,11H2
InChIKeySWYGNSFMWFTMMS-UHFFFAOYSA-N
XLogP3.41
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol?
The IUPAC name of [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol (CID 67858434) is [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol.
What is the SMILES notation for [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol?
The canonical SMILES for [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol is OCc1cc2ccccc2c(C2(F)C=CC=CC2)n1.
What is the InChIKey of [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol?
The InChIKey is SWYGNSFMWFTMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO/c17-16(8-4-1-5-9-16)15-14-7-3-2-6-12(14)10-13(11-19)18-15/h1-8,10,19H,9,11H2.
What are the key properties of [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol?
[1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol has a molecular weight of 255.29 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-fluorocyclohexa-2,4-dien-1-yl)isoquinolin-3-yl]methanol is sourced from PubChem (CID 67858434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).