6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline

C23H26F2N6O — CID 90041882

IUPAC6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
SMILESCOCC1(c2nc3c(c(-c4ccnc(C)c4)c2-c2nn[nH]n2)CC(F)(F)CC3)CCCC1
InChIInChI=1S/C23H26F2N6O/c1-14-11-15(6-10-26-14)18-16-12-23(24,25)9-5-17(16)27-20(19(18)21-28-30-31-29-21)22(13-32-2)7-3-4-8-22/h6,10-11H,3-5,7-9,12-13H2,1-2H3,(H,28,29,30,31)
InChIKeyGYGRRQTXMAWSJM-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.21
Rot. Bonds5

About 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline

6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline (PubChem CID 90041882) has the molecular formula C23H26F2N6O and a molecular weight of 440.50 g/mol. Its IUPAC name is 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
PubChem CID90041882
Molecular FormulaC23H26F2N6O
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
SMILESCOCC1(c2nc3c(c(-c4ccnc(C)c4)c2-c2nn[nH]n2)CC(F)(F)CC3)CCCC1
InChIInChI=1S/C23H26F2N6O/c1-14-11-15(6-10-26-14)18-16-12-23(24,25)9-5-17(16)27-20(19(18)21-28-30-31-29-21)22(13-32-2)7-3-4-8-22/h6,10-11H,3-5,7-9,12-13H2,1-2H3,(H,28,29,30,31)
InChIKeyGYGRRQTXMAWSJM-UHFFFAOYSA-N
XLogP4.21
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The IUPAC name of 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline (CID 90041882) is 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline.
What is the SMILES notation for 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The canonical SMILES for 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline is COCC1(c2nc3c(c(-c4ccnc(C)c4)c2-c2nn[nH]n2)CC(F)(F)CC3)CCCC1.
What is the InChIKey of 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The InChIKey is GYGRRQTXMAWSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N6O/c1-14-11-15(6-10-26-14)18-16-12-23(24,25)9-5-17(16)27-20(19(18)21-28-30-31-29-21)22(13-32-2)7-3-4-8-22/h6,10-11H,3-5,7-9,12-13H2,1-2H3,(H,28,29,30,31).
What are the key properties of 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline has a molecular weight of 440.50 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-(2-methyl-4-pyridinyl)-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline is sourced from PubChem (CID 90041882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).