(2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid

C29H22FN3O4 — CID 21353063

IUPAC(2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1ccc2ccccc2n1
InChIInChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)/t27-/m1/s1
InChIKeyXBKBJNOSNDZQGN-HHHXNRCGSA-N
MW495.51 g/mol
LogP4.93
Rot. Bonds8

About (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid

(2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid (PubChem CID 21353063) has the molecular formula C29H22FN3O4 and a molecular weight of 495.51 g/mol. Its IUPAC name is (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid
PubChem CID21353063
Molecular FormulaC29H22FN3O4
Molecular Weight495.51 g/mol
Exact Mass495.16
IUPAC Name(2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid
SMILESO=C(N[C@H](Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1ccc2ccccc2n1
InChIInChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)/t27-/m1/s1
InChIKeyXBKBJNOSNDZQGN-HHHXNRCGSA-N
XLogP4.93
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid?
The IUPAC name of (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid (CID 21353063) is (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid is O=C(N[C@H](Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1ccc2ccccc2n1.
What is the InChIKey of (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid?
The InChIKey is XBKBJNOSNDZQGN-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)/t27-/m1/s1.
What are the key properties of (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid?
(2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid has a molecular weight of 495.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid is sourced from PubChem (CID 21353063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).