10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

C20H22BrN5O3 — CID 166945702

IUPAC10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1ccc(Br)cc1-n1nccn1)CCO2
InChIInChI=1S/C20H22BrN5O3/c1-19(2)11-20(10-15(22)17(19)27)12-25(7-8-29-20)18(28)14-4-3-13(21)9-16(14)26-23-5-6-24-26/h3-6,9-10H,7-8,11-12,22H2,1-2H3
InChIKeyKIFOLLFXRCPELC-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.08
Rot. Bonds2

About 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (PubChem CID 166945702) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
PubChem CID166945702
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Name10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1ccc(Br)cc1-n1nccn1)CCO2
InChIInChI=1S/C20H22BrN5O3/c1-19(2)11-20(10-15(22)17(19)27)12-25(7-8-29-20)18(28)14-4-3-13(21)9-16(14)26-23-5-6-24-26/h3-6,9-10H,7-8,11-12,22H2,1-2H3
InChIKeyKIFOLLFXRCPELC-UHFFFAOYSA-N
XLogP2.08
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945767
10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945825
10-amino-8,8-dimethyl-4-[5-(trifluoromethyl)-1H-pyrazole-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945698
10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945689
10-amino-8,8-dimethyl-4-[6-(2,2,2-trifluoroethoxy)pyridazine-3-carbonyl]-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945894
(5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 65307467
(5-bromo-2-hydroxyphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 86981386
8,8-dimethyl-9-oxo-4-(pyrazolo[1,5-a]pyrimidine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162442084
(3-amino-5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 107872264
(5R)-7-amino-2-(2,4-difluorobenzoyl)-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
CID 162442117
4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162441925
(2-amino-5-bromophenyl)-(2,2,6,6-tetramethylmorpholin-4-yl)methanone
CID 102744843

Frequently Asked Questions

What is the IUPAC name of 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The IUPAC name of 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (CID 166945702) is 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.
What is the SMILES notation for 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is CC1(C)CC2(C=C(N)C1=O)CN(C(=O)c1ccc(Br)cc1-n1nccn1)CCO2.
What is the InChIKey of 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The InChIKey is KIFOLLFXRCPELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c1-19(2)11-20(10-15(22)17(19)27)12-25(7-8-29-20)18(28)14-4-3-13(21)9-16(14)26-23-5-6-24-26/h3-6,9-10H,7-8,11-12,22H2,1-2H3.
What are the key properties of 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one has a molecular weight of 460.33 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-4-[4-bromo-2-(triazol-2-yl)benzoyl]-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 166945702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).