1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

C17H24F3N3O2 — CID 166282411

IUPAC1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCC1(C(F)(F)F)CCN(C(=O)CCc2n[nH]c3c2CCCC3)CCO1
InChIInChI=1S/C17H24F3N3O2/c1-16(17(18,19)20)8-9-23(10-11-25-16)15(24)7-6-14-12-4-2-3-5-13(12)21-22-14/h2-11H2,1H3,(H,21,22)
InChIKeyGIDHCDDBOHGPNU-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.79
Rot. Bonds3

About 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (PubChem CID 166282411) has the molecular formula C17H24F3N3O2 and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
PubChem CID166282411
Molecular FormulaC17H24F3N3O2
Molecular Weight359.39 g/mol
Exact Mass359.18
IUPAC Name1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
SMILESCC1(C(F)(F)F)CCN(C(=O)CCc2n[nH]c3c2CCCC3)CCO1
InChIInChI=1S/C17H24F3N3O2/c1-16(17(18,19)20)8-9-23(10-11-25-16)15(24)7-6-14-12-4-2-3-5-13(12)21-22-14/h2-11H2,1H3,(H,21,22)
InChIKeyGIDHCDDBOHGPNU-UHFFFAOYSA-N
XLogP2.79
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The IUPAC name of 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one (CID 166282411) is 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one.
What is the SMILES notation for 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The canonical SMILES for 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is CC1(C(F)(F)F)CCN(C(=O)CCc2n[nH]c3c2CCCC3)CCO1.
What is the InChIKey of 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
The InChIKey is GIDHCDDBOHGPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2/c1-16(17(18,19)20)8-9-23(10-11-25-16)15(24)7-6-14-12-4-2-3-5-13(12)21-22-14/h2-11H2,1H3,(H,21,22).
What are the key properties of 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one?
1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one has a molecular weight of 359.39 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-methyl-7-(trifluoromethyl)-1,4-oxazepan-4-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one is sourced from PubChem (CID 166282411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).