3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one

C24H23FN6O2 — CID 174914230

IUPAC3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one
SMILESCN(C)C1CCN(C(=O)c2ccc(-n3cc(-c4cc5ccccc5n(F)c4=O)nn3)cc2)C1
InChIInChI=1S/C24H23FN6O2/c1-28(2)19-11-12-29(14-19)23(32)16-7-9-18(10-8-16)30-15-21(26-27-30)20-13-17-5-3-4-6-22(17)31(25)24(20)33/h3-10,13,15,19H,11-12,14H2,1-2H3
InChIKeyIBBMDURIPJRWTI-UHFFFAOYSA-N
MW446.49 g/mol
LogP2.76
Rot. Bonds4

About 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one

3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one (PubChem CID 174914230) has the molecular formula C24H23FN6O2 and a molecular weight of 446.49 g/mol. Its IUPAC name is 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one.

Molecular Properties

Compound Name3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one
PubChem CID174914230
Molecular FormulaC24H23FN6O2
Molecular Weight446.49 g/mol
Exact Mass446.19
IUPAC Name3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one
SMILESCN(C)C1CCN(C(=O)c2ccc(-n3cc(-c4cc5ccccc5n(F)c4=O)nn3)cc2)C1
InChIInChI=1S/C24H23FN6O2/c1-28(2)19-11-12-29(14-19)23(32)16-7-9-18(10-8-16)30-15-21(26-27-30)20-13-17-5-3-4-6-22(17)31(25)24(20)33/h3-10,13,15,19H,11-12,14H2,1-2H3
InChIKeyIBBMDURIPJRWTI-UHFFFAOYSA-N
XLogP2.76
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one?
The IUPAC name of 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one (CID 174914230) is 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one.
What is the SMILES notation for 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one?
The canonical SMILES for 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one is CN(C)C1CCN(C(=O)c2ccc(-n3cc(-c4cc5ccccc5n(F)c4=O)nn3)cc2)C1.
What is the InChIKey of 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one?
The InChIKey is IBBMDURIPJRWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2/c1-28(2)19-11-12-29(14-19)23(32)16-7-9-18(10-8-16)30-15-21(26-27-30)20-13-17-5-3-4-6-22(17)31(25)24(20)33/h3-10,13,15,19H,11-12,14H2,1-2H3.
What are the key properties of 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one?
3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one has a molecular weight of 446.49 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]triazol-4-yl]-1-fluoroquinolin-2-one is sourced from PubChem (CID 174914230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).