1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

C21H17F3N4O4 — CID 59144575

IUPAC1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)Oc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)31-14-2-4-17-15(10-14)18(29)26-20(32-17)5-7-28(8-6-20)19(30)12-1-3-16-13(9-12)11-25-27-16/h1-4,9-11H,5-8H2,(H,25,27)(H,26,29)
InChIKeyHHVXUHNOBQLCJH-UHFFFAOYSA-N
MW446.39 g/mol
LogP3.22
Rot. Bonds2

About 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one

1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (PubChem CID 59144575) has the molecular formula C21H17F3N4O4 and a molecular weight of 446.39 g/mol. Its IUPAC name is 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
PubChem CID59144575
Molecular FormulaC21H17F3N4O4
Molecular Weight446.39 g/mol
Exact Mass446.12
IUPAC Name1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
SMILESO=C1NC2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)Oc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C21H17F3N4O4/c22-21(23,24)31-14-2-4-17-15(10-14)18(29)26-20(32-17)5-7-28(8-6-20)19(30)12-1-3-16-13(9-12)11-25-27-16/h1-4,9-11H,5-8H2,(H,25,27)(H,26,29)
InChIKeyHHVXUHNOBQLCJH-UHFFFAOYSA-N
XLogP3.22
TPSA96.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The IUPAC name of 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one (CID 59144575) is 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is O=C1NC2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)Oc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
The InChIKey is HHVXUHNOBQLCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4/c22-21(23,24)31-14-2-4-17-15(10-14)18(29)26-20(32-17)5-7-28(8-6-20)19(30)12-1-3-16-13(9-12)11-25-27-16/h1-4,9-11H,5-8H2,(H,25,27)(H,26,29).
What are the key properties of 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one?
1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one has a molecular weight of 446.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-(1H-indazole-5-carbonyl)-6-(trifluoromethoxy)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one is sourced from PubChem (CID 59144575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).