7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline

C28H34FN3O3 — CID 67091123

IUPAC7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(c3)C=CC3=NNC(C)(CC(C)C)N34)c2)CCOCC1
InChIInChI=1S/C28H34FN3O3/c1-19(2)17-27(3)31-30-26-8-6-21-13-20(5-7-25(21)32(26)27)18-35-24-15-22(14-23(29)16-24)28(33-4)9-11-34-12-10-28/h5-8,13-16,19,31H,9-12,17-18H2,1-4H3
InChIKeySRJBIDJRQANHDU-UHFFFAOYSA-N
MW479.60 g/mol
LogP5.57
Rot. Bonds7

About 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline

7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline (PubChem CID 67091123) has the molecular formula C28H34FN3O3 and a molecular weight of 479.60 g/mol. Its IUPAC name is 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline.

Molecular Properties

Compound Name7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline
PubChem CID67091123
Molecular FormulaC28H34FN3O3
Molecular Weight479.60 g/mol
Exact Mass479.26
IUPAC Name7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline
SMILESCOC1(c2cc(F)cc(OCc3ccc4c(c3)C=CC3=NNC(C)(CC(C)C)N34)c2)CCOCC1
InChIInChI=1S/C28H34FN3O3/c1-19(2)17-27(3)31-30-26-8-6-21-13-20(5-7-25(21)32(26)27)18-35-24-15-22(14-23(29)16-24)28(33-4)9-11-34-12-10-28/h5-8,13-16,19,31H,9-12,17-18H2,1-4H3
InChIKeySRJBIDJRQANHDU-UHFFFAOYSA-N
XLogP5.57
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.60
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline with MolForge

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Related Compounds

2-ethyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]imidazole
CID 18920205
1-ethyl-7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-3,3a-dihydro-2H-[1,2,4]triazolo[4,3-a]quinoline
CID 67091024
[6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-yl]hydrazine
CID 67091055
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinoxalin-2-one
CID 14985923
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
1-[3-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-2-methylimidazole
CID 18920194
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 14985922
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
CID 70120567
7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]quinoline
CID 52935975
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 10204851
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea
CID 70104480

Frequently Asked Questions

What is the IUPAC name of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline?
The IUPAC name of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline (CID 67091123) is 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline.
What is the SMILES notation for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline?
The canonical SMILES for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline is COC1(c2cc(F)cc(OCc3ccc4c(c3)C=CC3=NNC(C)(CC(C)C)N34)c2)CCOCC1.
What is the InChIKey of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline?
The InChIKey is SRJBIDJRQANHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN3O3/c1-19(2)17-27(3)31-30-26-8-6-21-13-20(5-7-25(21)32(26)27)18-35-24-15-22(14-23(29)16-24)28(33-4)9-11-34-12-10-28/h5-8,13-16,19,31H,9-12,17-18H2,1-4H3.
What are the key properties of 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline?
7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline has a molecular weight of 479.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methyl-1-(2-methylpropyl)-2H-[1,2,4]triazolo[4,3-a]quinoline is sourced from PubChem (CID 67091123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).