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

C23H25F2N5O — CID 118589088

IUPAC6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
SMILESCOCC1(c2nc3c(c(-c4ccccc4)c2-c2nn[nH]n2)CC(F)(F)CC3)CCCC1
InChIInChI=1S/C23H25F2N5O/c1-31-14-22(10-5-6-11-22)20-19(21-27-29-30-28-21)18(15-7-3-2-4-8-15)16-13-23(24,25)12-9-17(16)26-20/h2-4,7-8H,5-6,9-14H2,1H3,(H,27,28,29,30)
InChIKeySVTIBSMVQKMLPP-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.51
Rot. Bonds5

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

6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline (PubChem CID 118589088) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
PubChem CID118589088
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
SMILESCOCC1(c2nc3c(c(-c4ccccc4)c2-c2nn[nH]n2)CC(F)(F)CC3)CCCC1
InChIInChI=1S/C23H25F2N5O/c1-31-14-22(10-5-6-11-22)20-19(21-27-29-30-28-21)18(15-7-3-2-4-8-15)16-13-23(24,25)12-9-17(16)26-20/h2-4,7-8H,5-6,9-14H2,1H3,(H,27,28,29,30)
InChIKeySVTIBSMVQKMLPP-UHFFFAOYSA-N
XLogP4.51
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The IUPAC name of 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline (CID 118589088) is 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline.
What is the SMILES notation for 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The canonical SMILES for 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline is COCC1(c2nc3c(c(-c4ccccc4)c2-c2nn[nH]n2)CC(F)(F)CC3)CCCC1.
What is the InChIKey of 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The InChIKey is SVTIBSMVQKMLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-31-14-22(10-5-6-11-22)20-19(21-27-29-30-28-21)18(15-7-3-2-4-8-15)16-13-23(24,25)12-9-17(16)26-20/h2-4,7-8H,5-6,9-14H2,1H3,(H,27,28,29,30).
What are the key properties of 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline has a molecular weight of 425.48 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-difluoro-2-[1-(methoxymethyl)cyclopentyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline is sourced from PubChem (CID 118589088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).