6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one

C24H20FN5O3 — CID 130228226

IUPAC6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4cc(F)ccc4[nH]c3=O)nn2)cc1)N1CCC2(COC2)C1
InChIInChI=1S/C24H20FN5O3/c25-17-3-6-20-16(9-17)10-19(22(31)26-20)21-11-30(28-27-21)18-4-1-15(2-5-18)23(32)29-8-7-24(12-29)13-33-14-24/h1-6,9-11H,7-8,12-14H2,(H,26,31)
InChIKeyLDCZJIPUNPAPAH-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.78
Rot. Bonds3

About 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one

6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one (PubChem CID 130228226) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
PubChem CID130228226
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one
SMILESO=C(c1ccc(-n2cc(-c3cc4cc(F)ccc4[nH]c3=O)nn2)cc1)N1CCC2(COC2)C1
InChIInChI=1S/C24H20FN5O3/c25-17-3-6-20-16(9-17)10-19(22(31)26-20)21-11-30(28-27-21)18-4-1-15(2-5-18)23(32)29-8-7-24(12-29)13-33-14-24/h1-6,9-11H,7-8,12-14H2,(H,26,31)
InChIKeyLDCZJIPUNPAPAH-UHFFFAOYSA-N
XLogP2.78
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The IUPAC name of 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one (CID 130228226) is 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one.
What is the SMILES notation for 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The canonical SMILES for 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one is O=C(c1ccc(-n2cc(-c3cc4cc(F)ccc4[nH]c3=O)nn2)cc1)N1CCC2(COC2)C1.
What is the InChIKey of 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
The InChIKey is LDCZJIPUNPAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c25-17-3-6-20-16(9-17)10-19(22(31)26-20)21-11-30(28-27-21)18-4-1-15(2-5-18)23(32)29-8-7-24(12-29)13-33-14-24/h1-6,9-11H,7-8,12-14H2,(H,26,31).
What are the key properties of 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one?
6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one has a molecular weight of 445.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[4-(2-oxa-7-azaspiro[3.4]octane-7-carbonyl)phenyl]triazol-4-yl]-1H-quinolin-2-one is sourced from PubChem (CID 130228226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).