7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid

C21H21ClF3N3O5 — CID 166261782

IUPAC7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1ccnc2cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClN3O3.C2HF3O2/c20-12-1-2-14-15(3-6-22-16(14)9-12)17(24)23-11-13-10-19(18(25)26-13)4-7-21-8-5-19;3-2(4,5)1(6)7/h1-3,6,9,13,21H,4-5,7-8,10-11H2,(H,23,24);(H,6,7)
InChIKeyKCEBZBKLYYNNIH-UHFFFAOYSA-N
MW487.86 g/mol
LogP2.94
Rot. Bonds3

About 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid

7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 166261782) has the molecular formula C21H21ClF3N3O5 and a molecular weight of 487.86 g/mol. Its IUPAC name is 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID166261782
Molecular FormulaC21H21ClF3N3O5
Molecular Weight487.86 g/mol
Exact Mass487.11
IUPAC Name7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC2(CCNCC2)C(=O)O1)c1ccnc2cc(Cl)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20ClN3O3.C2HF3O2/c20-12-1-2-14-15(3-6-22-16(14)9-12)17(24)23-11-13-10-19(18(25)26-13)4-7-21-8-5-19;3-2(4,5)1(6)7/h1-3,6,9,13,21H,4-5,7-8,10-11H2,(H,23,24);(H,6,7)
InChIKeyKCEBZBKLYYNNIH-UHFFFAOYSA-N
XLogP2.94
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.86
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 166261782) is 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC2(CCNCC2)C(=O)O1)c1ccnc2cc(Cl)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KCEBZBKLYYNNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3.C2HF3O2/c20-12-1-2-14-15(3-6-22-16(14)9-12)17(24)23-11-13-10-19(18(25)26-13)4-7-21-8-5-19;3-2(4,5)1(6)7/h1-3,6,9,13,21H,4-5,7-8,10-11H2,(H,23,24);(H,6,7).
What are the key properties of 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid?
7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 487.86 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(1-oxo-2-oxa-8-azaspiro[4.5]decan-3-yl)methyl]quinoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166261782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).