6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole

C26H25ClF4N2O2 — CID 170705779

IUPAC6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
SMILESCOc1cc(Cl)ccc1C1=C(CC(F)(F)F)CCCc2c1ccc1c2c(F)nn1C1CCCCO1
InChIInChI=1S/C26H25ClF4N2O2/c1-34-21-13-16(27)8-9-19(21)23-15(14-26(29,30)31)5-4-6-17-18(23)10-11-20-24(17)25(28)32-33(20)22-7-2-3-12-35-22/h8-11,13,22H,2-7,12,14H2,1H3
InChIKeyXLHHLBZVHHYKPE-UHFFFAOYSA-N
MW508.94 g/mol
LogP7.63
Rot. Bonds4

About 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole

6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole (PubChem CID 170705779) has the molecular formula C26H25ClF4N2O2 and a molecular weight of 508.94 g/mol. Its IUPAC name is 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole.

Molecular Properties

Compound Name6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
PubChem CID170705779
Molecular FormulaC26H25ClF4N2O2
Molecular Weight508.94 g/mol
Exact Mass508.15
IUPAC Name6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
SMILESCOc1cc(Cl)ccc1C1=C(CC(F)(F)F)CCCc2c1ccc1c2c(F)nn1C1CCCCO1
InChIInChI=1S/C26H25ClF4N2O2/c1-34-21-13-16(27)8-9-19(21)23-15(14-26(29,30)31)5-4-6-17-18(23)10-11-20-24(17)25(28)32-33(20)22-7-2-3-12-35-22/h8-11,13,22H,2-7,12,14H2,1H3
InChIKeyXLHHLBZVHHYKPE-UHFFFAOYSA-N
XLogP7.63
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The IUPAC name of 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole (CID 170705779) is 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole.
What is the SMILES notation for 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The canonical SMILES for 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole is COc1cc(Cl)ccc1C1=C(CC(F)(F)F)CCCc2c1ccc1c2c(F)nn1C1CCCCO1.
What is the InChIKey of 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The InChIKey is XLHHLBZVHHYKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF4N2O2/c1-34-21-13-16(27)8-9-19(21)23-15(14-26(29,30)31)5-4-6-17-18(23)10-11-20-24(17)25(28)32-33(20)22-7-2-3-12-35-22/h8-11,13,22H,2-7,12,14H2,1H3.
What are the key properties of 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole?
6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole has a molecular weight of 508.94 g/mol, XLogP of 7.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-methoxyphenyl)-1-fluoro-3-(oxan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole is sourced from PubChem (CID 170705779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).