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

C24H27F2N5O — CID 118589189

IUPAC6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
SMILESCOCC1(c2nc3c(c(-c4ccccc4)c2-c2nn[nH]n2)CC(F)(F)CC3)CCCCC1
InChIInChI=1S/C24H27F2N5O/c1-32-15-23(11-6-3-7-12-23)21-20(22-28-30-31-29-22)19(16-8-4-2-5-9-16)17-14-24(25,26)13-10-18(17)27-21/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H,28,29,30,31)
InChIKeyKNNSOUUXRZSRPB-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.90
Rot. Bonds5

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

6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline (PubChem CID 118589189) has the molecular formula C24H27F2N5O and a molecular weight of 439.51 g/mol. Its IUPAC name is 6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline.

Molecular Properties

Compound Name6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
PubChem CID118589189
Molecular FormulaC24H27F2N5O
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline
SMILESCOCC1(c2nc3c(c(-c4ccccc4)c2-c2nn[nH]n2)CC(F)(F)CC3)CCCCC1
InChIInChI=1S/C24H27F2N5O/c1-32-15-23(11-6-3-7-12-23)21-20(22-28-30-31-29-22)19(16-8-4-2-5-9-16)17-14-24(25,26)13-10-18(17)27-21/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H,28,29,30,31)
InChIKeyKNNSOUUXRZSRPB-UHFFFAOYSA-N
XLogP4.90
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.90
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)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The IUPAC name of 6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline (CID 118589189) is 6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline.
What is the SMILES notation for 6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The canonical SMILES for 6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-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)CCCCC1.
What is the InChIKey of 6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
The InChIKey is KNNSOUUXRZSRPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N5O/c1-32-15-23(11-6-3-7-12-23)21-20(22-28-30-31-29-22)19(16-8-4-2-5-9-16)17-14-24(25,26)13-10-18(17)27-21/h2,4-5,8-9H,3,6-7,10-15H2,1H3,(H,28,29,30,31).
What are the key properties of 6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline?
6,6-difluoro-2-[1-(methoxymethyl)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline has a molecular weight of 439.51 g/mol, XLogP of 4.90, 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)cyclohexyl]-4-phenyl-3-(2H-tetrazol-5-yl)-7,8-dihydro-5H-quinoline is sourced from PubChem (CID 118589189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).