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

C33H31F2N — CID 170221223

IUPAC5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
SMILESCc1cc2c(c(-c3nccc4c(C5CCCC5)cc(C5CCC(F)(F)C5)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C33H31F2N/c1-20-14-28-25-9-5-4-8-22(25)16-29(28)30(15-20)32-31-18-24(23-10-12-33(34,35)19-23)17-27(21-6-2-3-7-21)26(31)11-13-36-32/h4-5,8-9,11,13-15,17-18,21,23H,2-3,6-7,10,12,16,19H2,1H3
InChIKeyNMVQJFNAPQXIFA-UHFFFAOYSA-N
MW479.61 g/mol
LogP9.34
Rot. Bonds3

About 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline

5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline (PubChem CID 170221223) has the molecular formula C33H31F2N and a molecular weight of 479.61 g/mol. Its IUPAC name is 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline.

Molecular Properties

Compound Name5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
PubChem CID170221223
Molecular FormulaC33H31F2N
Molecular Weight479.61 g/mol
Exact Mass479.24
IUPAC Name5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline
SMILESCc1cc2c(c(-c3nccc4c(C5CCCC5)cc(C5CCC(F)(F)C5)cc34)c1)Cc1ccccc1-2
InChIInChI=1S/C33H31F2N/c1-20-14-28-25-9-5-4-8-22(25)16-29(28)30(15-20)32-31-18-24(23-10-12-33(34,35)19-23)17-27(21-6-2-3-7-21)26(31)11-13-36-32/h4-5,8-9,11,13-15,17-18,21,23H,2-3,6-7,10,12,16,19H2,1H3
InChIKeyNMVQJFNAPQXIFA-UHFFFAOYSA-N
XLogP9.34
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(Isoquinolinemethylene)indane 30a
CID 6539812
3-(1,2-Dihydroacenaphthylen-3-yl)pyridine
CID 11586681
5-{[(1Z)-5-fluoro-2,3-dihydro-1H-inden-1-ylidene]methyl}isoquinoline
CID 6539813
4-{[(1E)-5-fluoro-2,3-dihydro-1H-inden-1-ylidene]methyl}quinoline
CID 6539815
(Quinolinemethylene)indane 31b
CID 6539816
3-(1,2-Dihydroacenaphthylen-5-yl)pyridine
CID 23644953
4-[5-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]pyridine
CID 25033807
JH-VIII-49
CID 133081964
Selective inhibitor of CDK8
CID 145954767
(3S,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145958492
(3R,5S,8R,9S,10S,13S,14S,17S)-17-isoquinolin-7-yl-N,N,10,13-tetramethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-amine
CID 145959610
1-(4-Biphenylyl)isoquinoline
CID 4246476

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The IUPAC name of 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline (CID 170221223) is 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline.
What is the SMILES notation for 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The canonical SMILES for 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline is Cc1cc2c(c(-c3nccc4c(C5CCCC5)cc(C5CCC(F)(F)C5)cc34)c1)Cc1ccccc1-2.
What is the InChIKey of 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
The InChIKey is NMVQJFNAPQXIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N/c1-20-14-28-25-9-5-4-8-22(25)16-29(28)30(15-20)32-31-18-24(23-10-12-33(34,35)19-23)17-27(21-6-2-3-7-21)26(31)11-13-36-32/h4-5,8-9,11,13-15,17-18,21,23H,2-3,6-7,10,12,16,19H2,1H3.
What are the key properties of 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline?
5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline has a molecular weight of 479.61 g/mol, XLogP of 9.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-7-(3,3-difluorocyclopentyl)-1-(3-methyl-9H-fluoren-1-yl)isoquinoline is sourced from PubChem (CID 170221223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).