10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

C17H20F2N4O3 — CID 166945689

IUPAC10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-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)C(F)(F)c1ncccn1)CCO2
InChIInChI=1S/C17H20F2N4O3/c1-15(2)9-16(8-11(20)12(15)24)10-23(6-7-26-16)14(25)17(18,19)13-21-4-3-5-22-13/h3-5,8H,6-7,9-10,20H2,1-2H3
InChIKeyDSAWVERYXURUOB-UHFFFAOYSA-N
MW366.37 g/mol
LogP1.01
Rot. Bonds2

About 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (PubChem CID 166945689) has the molecular formula C17H20F2N4O3 and a molecular weight of 366.37 g/mol. Its IUPAC name is 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
PubChem CID166945689
Molecular FormulaC17H20F2N4O3
Molecular Weight366.37 g/mol
Exact Mass366.15
IUPAC Name10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-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)C(F)(F)c1ncccn1)CCO2
InChIInChI=1S/C17H20F2N4O3/c1-15(2)9-16(8-11(20)12(15)24)10-23(6-7-26-16)14(25)17(18,19)13-21-4-3-5-22-13/h3-5,8H,6-7,9-10,20H2,1-2H3
InChIKeyDSAWVERYXURUOB-UHFFFAOYSA-N
XLogP1.01
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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
10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
CID 166945767
(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023958
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
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
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
6-amino-8,8-dimethyl-2-[5-(trifluoromethyl)furan-2-carbonyl]-2-azaspiro[3.5]non-5-en-7-one
CID 166945788
4-(1,3-benzoxazole-6-carbonyl)-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 162441925
4-[2-(5-chloro-2-pyridinyl)cyclopropanecarbonyl]-8,8-dimethyl-9-oxo-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 169023949
8,8-dimethyl-9-oxo-4-(6-phenylmethoxypyridine-3-carbonyl)-1-oxa-4-azaspiro[5.5]undec-10-ene-10-carbonitrile
CID 169024209
6-amino-8,8-dimethyl-2-[3-(trifluoromethyl)pyridine-4-carbonyl]-2-azaspiro[3.5]non-5-en-7-one
CID 162441774

Frequently Asked Questions

What is the IUPAC name of 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The IUPAC name of 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) is 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.
What is the SMILES notation for 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-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)C(F)(F)c1ncccn1)CCO2.
What is the InChIKey of 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The InChIKey is DSAWVERYXURUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3/c1-15(2)9-16(8-11(20)12(15)24)10-23(6-7-26-16)14(25)17(18,19)13-21-4-3-5-22-13/h3-5,8H,6-7,9-10,20H2,1-2H3.
What are the key properties of 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one has a molecular weight of 366.37 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-4-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 166945689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).