5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

C26H27FN6O7 — CID 166844947

About 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one

5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (PubChem CID 166844947) has the molecular formula C26H27FN6O7 and a molecular weight of 554.54 g/mol. Its IUPAC name is 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
• PubChem CID: 166844947
• Molecular Formula: C26H27FN6O7
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.19
• IUPAC Name: 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
• SMILES: O=C([C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1
• InChI: InChI=1S/C26H27FN6O7/c27-15-3-1-2-14(10-15)18-12-33(30-29-18)21-22(35)20(13-34)39-24(23(21)36)25(37)32-8-6-31(7-9-32)16-4-5-19-17(11-16)28-26(38)40-19/h1-5,10-12,20-24,34-36H,6-9,13H2,(H,28,38)/t20-,21+,22+,23-,24-/m1/s1
• InChIKey: UXVFHPXENLVINQ-OYTPZHDJSA-N
• XLogP: -0.11
• TPSA: 170.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?

The IUPAC name of 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one (CID 166844947) is 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one.

What is the SMILES notation for 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?

The canonical SMILES for 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is O=C([C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O)N1CCN(c2ccc3oc(=O)[nH]c3c2)CC1.

What is the InChIKey of 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?

The InChIKey is UXVFHPXENLVINQ-OYTPZHDJSA-N. The full InChI is InChI=1S/C26H27FN6O7/c27-15-3-1-2-14(10-15)18-12-33(30-29-18)21-22(35)20(13-34)39-24(23(21)36)25(37)32-8-6-31(7-9-32)16-4-5-19-17(11-16)28-26(38)40-19/h1-5,10-12,20-24,34-36H,6-9,13H2,(H,28,38)/t20-,21+,22+,23-,24-/m1/s1.

What are the key properties of 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one?

5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one has a molecular weight of 554.54 g/mol, XLogP of -0.11, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(2R,3R,4S,5R,6R)-4-[4-(3-fluorophenyl)triazol-1-yl]-3,5-dihydroxy-6-(hydroxymethyl)oxane-2-carbonyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 166844947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).