7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one

C16H11ClF4N2O3S — CID 137456134

IUPAC7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1NC2(CCN(C(=O)c3sc4cc(C(F)(F)F)cc(F)c4c3Cl)C2)CO1
InChIInChI=1S/C16H11ClF4N2O3S/c17-11-10-8(18)3-7(16(19,20)21)4-9(10)27-12(11)13(24)23-2-1-15(5-23)6-26-14(25)22-15/h3-4H,1-2,5-6H2,(H,22,25)
InChIKeyXMDWUVDZRULILD-UHFFFAOYSA-N
MW422.79 g/mol
LogP4.04
Rot. Bonds1

About 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one

7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one (PubChem CID 137456134) has the molecular formula C16H11ClF4N2O3S and a molecular weight of 422.79 g/mol. Its IUPAC name is 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
PubChem CID137456134
Molecular FormulaC16H11ClF4N2O3S
Molecular Weight422.79 g/mol
Exact Mass422.01
IUPAC Name7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
SMILESO=C1NC2(CCN(C(=O)c3sc4cc(C(F)(F)F)cc(F)c4c3Cl)C2)CO1
InChIInChI=1S/C16H11ClF4N2O3S/c17-11-10-8(18)3-7(16(19,20)21)4-9(10)27-12(11)13(24)23-2-1-15(5-23)6-26-14(25)22-15/h3-4H,1-2,5-6H2,(H,22,25)
InChIKeyXMDWUVDZRULILD-UHFFFAOYSA-N
XLogP4.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.79
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3,4-dichloro-6-fluoro-1-benzothiophene-2-carbonyl)-3-oxa-1,7-diazaspiro[4.4]nonan-2-one
CID 137456044
2-[3,4-dichloro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455847
2-[3-chloro-5-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137456028
2-[3-chloro-4-fluoro-6-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455820
2-(3-chloro-1-benzothiophene-2-carbonyl)-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137455872
2-[3-chloro-5-[3-(1-methylcyclopropyl)phenyl]thiophene-2-carbonyl]-7-oxa-2,5-diazaspiro[3.4]octan-6-one
CID 137456175
2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475869
2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 161305912
2-[3-chloro-5-(trifluoromethoxy)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137456007
2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163506930
2-[3-chloro-6-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]-2,5-diazaspiro[3.4]octan-6-one
CID 137455932
8-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 154851363

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The IUPAC name of 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one (CID 137456134) is 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one.
What is the SMILES notation for 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The canonical SMILES for 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one is O=C1NC2(CCN(C(=O)c3sc4cc(C(F)(F)F)cc(F)c4c3Cl)C2)CO1.
What is the InChIKey of 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
The InChIKey is XMDWUVDZRULILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF4N2O3S/c17-11-10-8(18)3-7(16(19,20)21)4-9(10)27-12(11)13(24)23-2-1-15(5-23)6-26-14(25)22-15/h3-4H,1-2,5-6H2,(H,22,25).
What are the key properties of 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one?
7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one has a molecular weight of 422.79 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-chloro-4-fluoro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-3-oxa-1,7-diazaspiro[4.4]nonan-2-one is sourced from PubChem (CID 137456134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).