5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline

C29H25F2N — CID 170221276

IUPAC5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
SMILESCc1cc2c(c(-c3ncc(C)c4c(C5CCC(F)(F)C5)cccc34)c1)Cc1ccccc1-2
InChIInChI=1S/C29H25F2N/c1-17-12-24-21-7-4-3-6-19(21)14-25(24)26(13-17)28-23-9-5-8-22(27(23)18(2)16-32-28)20-10-11-29(30,31)15-20/h3-9,12-13,16,20H,10-11,14-15H2,1-2H3
InChIKeyQKCDGLNCDRWEEE-UHFFFAOYSA-N
MW425.52 g/mol
LogP7.99
Rot. Bonds2

About 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline

5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline (PubChem CID 170221276) has the molecular formula C29H25F2N and a molecular weight of 425.52 g/mol. Its IUPAC name is 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline.

Molecular Properties

Compound Name5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
PubChem CID170221276
Molecular FormulaC29H25F2N
Molecular Weight425.52 g/mol
Exact Mass425.20
IUPAC Name5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
SMILESCc1cc2c(c(-c3ncc(C)c4c(C5CCC(F)(F)C5)cccc34)c1)Cc1ccccc1-2
InChIInChI=1S/C29H25F2N/c1-17-12-24-21-7-4-3-6-19(21)14-25(24)26(13-17)28-23-9-5-8-22(27(23)18(2)16-32-28)20-10-11-29(30,31)15-20/h3-9,12-13,16,20H,10-11,14-15H2,1-2H3
InChIKeyQKCDGLNCDRWEEE-UHFFFAOYSA-N
XLogP7.99
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.52
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The IUPAC name of 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline (CID 170221276) is 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline.
What is the SMILES notation for 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The canonical SMILES for 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline is Cc1cc2c(c(-c3ncc(C)c4c(C5CCC(F)(F)C5)cccc34)c1)Cc1ccccc1-2.
What is the InChIKey of 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The InChIKey is QKCDGLNCDRWEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N/c1-17-12-24-21-7-4-3-6-19(21)14-25(24)26(13-17)28-23-9-5-8-22(27(23)18(2)16-32-28)20-10-11-29(30,31)15-20/h3-9,12-13,16,20H,10-11,14-15H2,1-2H3.
What are the key properties of 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline has a molecular weight of 425.52 g/mol, XLogP of 7.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline is sourced from PubChem (CID 170221276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).