1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone

C28H25FN6O4 — CID 23019420

IUPAC1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone
SMILESO=C(COc1ccc2ncccc2c1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C28H25FN6O4/c29-23-15-20(25-16-22(39-32-25)17-31-27-7-13-38-33-27)3-6-26(23)34-9-11-35(12-10-34)28(36)18-37-21-4-5-24-19(14-21)2-1-8-30-24/h1-8,13-16H,9-12,17-18H2,(H,31,33)
InChIKeyGRLZYYGXXAOKKH-UHFFFAOYSA-N
MW528.54 g/mol
LogP4.36
Rot. Bonds8

About 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone

1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone (PubChem CID 23019420) has the molecular formula C28H25FN6O4 and a molecular weight of 528.54 g/mol. Its IUPAC name is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone.

Molecular Properties

Compound Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone
PubChem CID23019420
Molecular FormulaC28H25FN6O4
Molecular Weight528.54 g/mol
Exact Mass528.19
IUPAC Name1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone
SMILESO=C(COc1ccc2ncccc2c1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1
InChIInChI=1S/C28H25FN6O4/c29-23-15-20(25-16-22(39-32-25)17-31-27-7-13-38-33-27)3-6-26(23)34-9-11-35(12-10-34)28(36)18-37-21-4-5-24-19(14-21)2-1-8-30-24/h1-8,13-16H,9-12,17-18H2,(H,31,33)
InChIKeyGRLZYYGXXAOKKH-UHFFFAOYSA-N
XLogP4.36
TPSA109.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone?
The IUPAC name of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone (CID 23019420) is 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone.
What is the SMILES notation for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone?
The canonical SMILES for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone is O=C(COc1ccc2ncccc2c1)N1CCN(c2ccc(-c3cc(CNc4ccon4)on3)cc2F)CC1.
What is the InChIKey of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone?
The InChIKey is GRLZYYGXXAOKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O4/c29-23-15-20(25-16-22(39-32-25)17-31-27-7-13-38-33-27)3-6-26(23)34-9-11-35(12-10-34)28(36)18-37-21-4-5-24-19(14-21)2-1-8-30-24/h1-8,13-16H,9-12,17-18H2,(H,31,33).
What are the key properties of 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone?
1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone has a molecular weight of 528.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-fluoro-4-[5-[(1,2-oxazol-3-ylamino)methyl]-1,2-oxazol-3-yl]phenyl]piperazin-1-yl]-2-quinolin-6-yloxyethanone is sourced from PubChem (CID 23019420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).