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

C20H25FN2O4 — CID 166945825

IUPAC10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCOc1cc(C(=O)N2CCOC3(C=C(N)C(=O)C(C)(C)C3)C2)c(F)cc1C
InChIInChI=1S/C20H25FN2O4/c1-12-7-14(21)13(8-16(12)26-4)18(25)23-5-6-27-20(11-23)9-15(22)17(24)19(2,3)10-20/h7-9H,5-6,10-11,22H2,1-4H3
InChIKeyTXTZCFPRKANGJB-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.20
Rot. Bonds2

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

10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one (PubChem CID 166945825) has the molecular formula C20H25FN2O4 and a molecular weight of 376.43 g/mol. Its IUPAC name is 10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
PubChem CID166945825
Molecular FormulaC20H25FN2O4
Molecular Weight376.43 g/mol
Exact Mass376.18
IUPAC Name10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one
SMILESCOc1cc(C(=O)N2CCOC3(C=C(N)C(=O)C(C)(C)C3)C2)c(F)cc1C
InChIInChI=1S/C20H25FN2O4/c1-12-7-14(21)13(8-16(12)26-4)18(25)23-5-6-27-20(11-23)9-15(22)17(24)19(2,3)10-20/h7-9H,5-6,10-11,22H2,1-4H3
InChIKeyTXTZCFPRKANGJB-UHFFFAOYSA-N
XLogP2.20
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The IUPAC name of 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) is 10-amino-4-(2-fluoro-5-methoxy-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-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for 10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is COc1cc(C(=O)N2CCOC3(C=C(N)C(=O)C(C)(C)C3)C2)c(F)cc1C.
What is the InChIKey of 10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
The InChIKey is TXTZCFPRKANGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O4/c1-12-7-14(21)13(8-16(12)26-4)18(25)23-5-6-27-20(11-23)9-15(22)17(24)19(2,3)10-20/h7-9H,5-6,10-11,22H2,1-4H3.
What are the key properties of 10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one?
10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one has a molecular weight of 376.43 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-amino-4-(2-fluoro-5-methoxy-4-methylbenzoyl)-8,8-dimethyl-1-oxa-4-azaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 166945825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).