10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

C19H22F2N2O3 — CID 166945767

IUPAC10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCc1cc(F)c(C(=O)N2CCOC3(C=C(N)C(=O)C(C)(C)C3)C2)cc1F
InChIInChI=1S/C19H22F2N2O3/c1-11-6-14(21)12(7-13(11)20)17(25)23-4-5-26-19(10-23)8-15(22)16(24)18(2,3)9-19/h6-8H,4-5,9-10,22H2,1-3H3
InChIKeySZIUMSYLGPSSKD-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.33
Rot. Bonds1

About 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one

10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (PubChem CID 166945767) has the molecular formula C19H22F2N2O3 and a molecular weight of 364.39 g/mol. Its IUPAC name is 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
PubChem CID166945767
Molecular FormulaC19H22F2N2O3
Molecular Weight364.39 g/mol
Exact Mass364.16
IUPAC Name10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCc1cc(F)c(C(=O)N2CCOC3(C=C(N)C(=O)C(C)(C)C3)C2)cc1F
InChIInChI=1S/C19H22F2N2O3/c1-11-6-14(21)12(7-13(11)20)17(25)23-4-5-26-19(10-23)8-15(22)16(24)18(2,3)9-19/h6-8H,4-5,9-10,22H2,1-3H3
InChIKeySZIUMSYLGPSSKD-UHFFFAOYSA-N
XLogP2.33
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-(2,2-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
(5R)-7-amino-2-(2,4-difluorobenzoyl)-9,9-dimethyl-2-azaspiro[4.5]dec-6-en-8-one
CID 162442117
1-(2,4-difluoro-5-methylbenzoyl)piperidin-4-one
CID 112548248
(2,2-dimethylmorpholin-4-yl)-(2-fluoro-3-methyl-5-nitrophenyl)methanone
CID 103297173
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
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
2-[(2R)-4-(2,5-difluoro-4-methylbenzoyl)morpholin-2-yl]acetic acid
CID 124695384
(3-amino-5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 107872264

Frequently Asked Questions

What is the IUPAC name of 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The IUPAC name of 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (CID 166945767) is 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.
What is the SMILES notation for 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is Cc1cc(F)c(C(=O)N2CCOC3(C=C(N)C(=O)C(C)(C)C3)C2)cc1F.
What is the InChIKey of 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The InChIKey is SZIUMSYLGPSSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3/c1-11-6-14(21)12(7-13(11)20)17(25)23-4-5-26-19(10-23)8-15(22)16(24)18(2,3)9-19/h6-8H,4-5,9-10,22H2,1-3H3.
What are the key properties of 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one has a molecular weight of 364.39 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-4-(2,5-difluoro-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 166945767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).