4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide

C17H21FN4O3 — CID 75536647

IUPAC4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide
SMILESCn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C17H21FN4O3/c1-22-7-6-19-15(22)9-20-13-10-25-14(16(13)23)8-21-17(24)11-2-4-12(18)5-3-11/h2-7,13-14,16,20,23H,8-10H2,1H3,(H,21,24)/t13-,14-,16+/m1/s1
InChIKeyJZGPKSFRBNDPBQ-FMKPAKJESA-N
MW348.38 g/mol
LogP0.21
Rot. Bonds6

About 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide

4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide (PubChem CID 75536647) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide
PubChem CID75536647
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Name4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide
SMILESCn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O
InChIInChI=1S/C17H21FN4O3/c1-22-7-6-19-15(22)9-20-13-10-25-14(16(13)23)8-21-17(24)11-2-4-12(18)5-3-11/h2-7,13-14,16,20,23H,8-10H2,1H3,(H,21,24)/t13-,14-,16+/m1/s1
InChIKeyJZGPKSFRBNDPBQ-FMKPAKJESA-N
XLogP0.21
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide (CID 75536647) is 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide is Cn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O.
What is the InChIKey of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide?
The InChIKey is JZGPKSFRBNDPBQ-FMKPAKJESA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-22-7-6-19-15(22)9-20-13-10-25-14(16(13)23)8-21-17(24)11-2-4-12(18)5-3-11/h2-7,13-14,16,20,23H,8-10H2,1H3,(H,21,24)/t13-,14-,16+/m1/s1.
What are the key properties of 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide?
4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide has a molecular weight of 348.38 g/mol, XLogP of 0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 75536647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).