1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole

C25H31BF4N2O3 — CID 169008744

IUPAC1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
SMILESCC1(C)OB(C2=C(CC(F)(F)F)CCCc3c2ccc2c3c(F)nn2C2CCCCO2)OC1(C)C
InChIInChI=1S/C25H31BF4N2O3/c1-23(2)24(3,4)35-26(34-23)21-15(14-25(28,29)30)8-7-9-16-17(21)11-12-18-20(16)22(27)31-32(18)19-10-5-6-13-33-19/h11-12,19H,5-10,13-14H2,1-4H3
InChIKeyLLTFWNUHKODYGF-UHFFFAOYSA-N
MW494.34 g/mol
LogP6.55
Rot. Bonds3

About 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole

1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole (PubChem CID 169008744) has the molecular formula C25H31BF4N2O3 and a molecular weight of 494.34 g/mol. Its IUPAC name is 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole.

Molecular Properties

Compound Name1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
PubChem CID169008744
Molecular FormulaC25H31BF4N2O3
Molecular Weight494.34 g/mol
Exact Mass494.24
IUPAC Name1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole
SMILESCC1(C)OB(C2=C(CC(F)(F)F)CCCc3c2ccc2c3c(F)nn2C2CCCCO2)OC1(C)C
InChIInChI=1S/C25H31BF4N2O3/c1-23(2)24(3,4)35-26(34-23)21-15(14-25(28,29)30)8-7-9-16-17(21)11-12-18-20(16)22(27)31-32(18)19-10-5-6-13-33-19/h11-12,19H,5-10,13-14H2,1-4H3
InChIKeyLLTFWNUHKODYGF-UHFFFAOYSA-N
XLogP6.55
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.34
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The IUPAC name of 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole (CID 169008744) is 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole.
What is the SMILES notation for 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The canonical SMILES for 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole is CC1(C)OB(C2=C(CC(F)(F)F)CCCc3c2ccc2c3c(F)nn2C2CCCCO2)OC1(C)C.
What is the InChIKey of 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole?
The InChIKey is LLTFWNUHKODYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BF4N2O3/c1-23(2)24(3,4)35-26(34-23)21-15(14-25(28,29)30)8-7-9-16-17(21)11-12-18-20(16)22(27)31-32(18)19-10-5-6-13-33-19/h11-12,19H,5-10,13-14H2,1-4H3.
What are the key properties of 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole?
1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole has a molecular weight of 494.34 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(oxan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(2,2,2-trifluoroethyl)-9,10-dihydro-8H-cyclohepta[e]indazole is sourced from PubChem (CID 169008744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).