2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide

C22H29FN4O4 — CID 75367037

IUPAC2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O)c1ccccc1F
InChIInChI=1S/C22H29FN4O4/c23-19-4-2-1-3-18(19)22(29)25-13-21-20(28)6-5-16(30-21)11-15-12-17(31-26-15)14-27-9-7-24-8-10-27/h1-4,12,16,20-21,24,28H,5-11,13-14H2,(H,25,29)/t16-,20-,21+/m0/s1
InChIKeyRBKHMCODWVHNGG-ORYQWCPZSA-N
MW432.50 g/mol
LogP1.10
Rot. Bonds7

About 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide

2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide (PubChem CID 75367037) has the molecular formula C22H29FN4O4 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide
PubChem CID75367037
Molecular FormulaC22H29FN4O4
Molecular Weight432.50 g/mol
Exact Mass432.22
IUPAC Name2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O)c1ccccc1F
InChIInChI=1S/C22H29FN4O4/c23-19-4-2-1-3-18(19)22(29)25-13-21-20(28)6-5-16(30-21)11-15-12-17(31-26-15)14-27-9-7-24-8-10-27/h1-4,12,16,20-21,24,28H,5-11,13-14H2,(H,25,29)/t16-,20-,21+/m0/s1
InChIKeyRBKHMCODWVHNGG-ORYQWCPZSA-N
XLogP1.10
TPSA99.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide (CID 75367037) is 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide is O=C(NC[C@H]1O[C@H](Cc2cc(CN3CCNCC3)on2)CC[C@@H]1O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide?
The InChIKey is RBKHMCODWVHNGG-ORYQWCPZSA-N. The full InChI is InChI=1S/C22H29FN4O4/c23-19-4-2-1-3-18(19)22(29)25-13-21-20(28)6-5-16(30-21)11-15-12-17(31-26-15)14-27-9-7-24-8-10-27/h1-4,12,16,20-21,24,28H,5-11,13-14H2,(H,25,29)/t16-,20-,21+/m0/s1.
What are the key properties of 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide?
2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide has a molecular weight of 432.50 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[(2R,3S,6S)-3-hydroxy-6-[[5-(piperazin-1-ylmethyl)-1,2-oxazol-3-yl]methyl]oxan-2-yl]methyl]benzamide is sourced from PubChem (CID 75367037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).