7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline

C29H25F2N — CID 170221227

IUPAC7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
SMILESCc1cc2c(c(-c3nc(C)cc4ccc(C5CCC(F)(F)C5)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C29H25F2N/c1-17-11-25-23-6-4-3-5-20(23)15-26(25)27(12-17)28-24-14-19(22-9-10-29(30,31)16-22)7-8-21(24)13-18(2)32-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3
InChIKeyWNCHMEZHYAILMZ-UHFFFAOYSA-N
MW425.52 g/mol
LogP7.99
Rot. Bonds2

About 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline

7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline (PubChem CID 170221227) has the molecular formula C29H25F2N and a molecular weight of 425.52 g/mol. Its IUPAC name is 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline.

Molecular Properties

Compound Name7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
PubChem CID170221227
Molecular FormulaC29H25F2N
Molecular Weight425.52 g/mol
Exact Mass425.20
IUPAC Name7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
SMILESCc1cc2c(c(-c3nc(C)cc4ccc(C5CCC(F)(F)C5)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C29H25F2N/c1-17-11-25-23-6-4-3-5-20(23)15-26(25)27(12-17)28-24-14-19(22-9-10-29(30,31)16-22)7-8-21(24)13-18(2)32-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3
InChIKeyWNCHMEZHYAILMZ-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

Analyze 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline with MolForge

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Related Compounds

3-cyclopentyl-7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
CID 170221187
3-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-propan-2-ylisoquinoline
CID 170221065
5-(3,3-difluorocyclopentyl)-4-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
CID 170221276
7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-4-(4-methylphenyl)isoquinoline
CID 170221173
7-(3,3-dimethylcyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)-5-(2-methylpropyl)isoquinoline
CID 170221180
7-(3,3-difluorocyclopentyl)-4-(3,5-dimethylphenyl)-2-methylquinazoline
CID 170222248
6-(3,3-difluorocyclopentyl)-3-(3,5-dimethylphenyl)isoquinoline
CID 170221954
5-cyclopropyl-1-(3-methyl-9H-fluoren-1-yl)-7-propan-2-ylisoquinoline
CID 170221060
6-(3,3-dimethylcyclopentyl)-1-(3,5-dimethylphenyl)-3-methylisoquinoline
CID 170222364
4-chloro-2-methyl-5H-indeno[1,2-b]pyridine
CID 10512877
1-[2-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methyl-9H-fluoren-1-yl)phenyl]propan-2-yl]phenyl]-3-methyl-9H-fluorene
CID 157086411
4-methyl-1-(3-methyl-9H-fluoren-1-yl)-7-(2-methylpropyl)isoquinoline
CID 170221089

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The IUPAC name of 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline (CID 170221227) is 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline.
What is the SMILES notation for 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The canonical SMILES for 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline is Cc1cc2c(c(-c3nc(C)cc4ccc(C5CCC(F)(F)C5)cc34)c1)Cc1ccccc1-2.
What is the InChIKey of 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The InChIKey is WNCHMEZHYAILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F2N/c1-17-11-25-23-6-4-3-5-20(23)15-26(25)27(12-17)28-24-14-19(22-9-10-29(30,31)16-22)7-8-21(24)13-18(2)32-28/h3-8,11-14,22H,9-10,15-16H2,1-2H3.
What are the key properties of 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
7-(3,3-difluorocyclopentyl)-3-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 7-(3,3-difluorocyclopentyl)-3-methyl-1-(3-methyl-9H-fluoren-1-yl)isoquinoline is sourced from PubChem (CID 170221227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).