4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

C22H22F2N4O2 — CID 147924372

IUPAC4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFc1cc(F)cc(-c2c3c(nc(O[C@H]4CCOC4)c2C2=NN=NC2)CCCCC3)c1
InChIInChI=1S/C22H22F2N4O2/c23-14-8-13(9-15(24)10-14)20-17-4-2-1-3-5-18(17)26-22(30-16-6-7-29-12-16)21(20)19-11-25-28-27-19/h8-10,16H,1-7,11-12H2/t16-/m0/s1
InChIKeyIIQIVCJJOYPNQO-INIZCTEOSA-N
MW412.44 g/mol
LogP4.63
Rot. Bonds4

About 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine

4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (PubChem CID 147924372) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
PubChem CID147924372
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
SMILESFc1cc(F)cc(-c2c3c(nc(O[C@H]4CCOC4)c2C2=NN=NC2)CCCCC3)c1
InChIInChI=1S/C22H22F2N4O2/c23-14-8-13(9-15(24)10-14)20-17-4-2-1-3-5-18(17)26-22(30-16-6-7-29-12-16)21(20)19-11-25-28-27-19/h8-10,16H,1-7,11-12H2/t16-/m0/s1
InChIKeyIIQIVCJJOYPNQO-INIZCTEOSA-N
XLogP4.63
TPSA68.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine with MolForge

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Related Compounds

2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine
CID 158199592
2-[(3S)-oxolan-3-yl]oxy-4-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 90042560
2-[(3S)-oxolan-3-yl]oxy-4-thiophen-3-yl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 118589169
4-(2-methyl-4-pyridinyl)-2-[(3S)-oxolan-3-yl]oxy-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 118589209
2-[3-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]-1H-pyrrole
CID 141369869
4-fluoro-6-(oxolan-3-yloxy)pyrimidine
CID 115416188
2-methyl-N-[[2-(oxolan-3-yloxy)-4-pyridinyl]methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 133462232
6-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-4-(oxolan-3-yloxy)pyrido[3,2-d]pyrimidin-2-amine
CID 24960749
4-(oxolan-3-yloxy)quinazolin-2-amine
CID 80876588
N-[[4,6-dimethyl-2-(oxolan-3-yloxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 63556322
3-(cyclohexylidenemethoxy)oxolane
CID 176603024
6-chloro-3-methyl-2-(oxolan-3-yloxy)pyridine
CID 144854870

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The IUPAC name of 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine (CID 147924372) is 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine.
What is the SMILES notation for 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The canonical SMILES for 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is Fc1cc(F)cc(-c2c3c(nc(O[C@H]4CCOC4)c2C2=NN=NC2)CCCCC3)c1.
What is the InChIKey of 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
The InChIKey is IIQIVCJJOYPNQO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c23-14-8-13(9-15(24)10-14)20-17-4-2-1-3-5-18(17)26-22(30-16-6-7-29-12-16)21(20)19-11-25-28-27-19/h8-10,16H,1-7,11-12H2/t16-/m0/s1.
What are the key properties of 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine?
4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine has a molecular weight of 412.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-2-[(3S)-oxolan-3-yl]oxy-3-(4H-triazol-5-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine is sourced from PubChem (CID 147924372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).