N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C23H25FN2O6 — CID 54641048

IUPACN-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18-,21-/m0/s1
InChIKeyDNUVWNCDCIVCLB-XERREHJYSA-N
MW444.46 g/mol
LogP2.01
Rot. Bonds7

About N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54641048) has the molecular formula C23H25FN2O6 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID54641048
Molecular FormulaC23H25FN2O6
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC NameN-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18-,21-/m0/s1
InChIKeyDNUVWNCDCIVCLB-XERREHJYSA-N
XLogP2.01
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(2S,5S,6S)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641045
N-[(2R,3S,6S)-6-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
CID 54645338
N-[(2S,3S,6S)-6-[2-(benzylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639934
N-[2-[(2R,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]pyrazine-2-carboxamide
CID 54645303
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
CID 54644413
N-[2-[(2R,5S,6S)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54643625
N-[(2S,3S,6R)-6-[2-[4-(2-fluorophenyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54638842
N-[2-[(2R,5R,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642319
N-[2-[(2R,5S,6R)-5-[(4-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54642077
N-[2-[(2S,5R,6R)-5-(benzenesulfonamido)-6-(hydroxymethyl)oxan-2-yl]ethyl]-2-fluorobenzamide
CID 54644441
N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643293
2-fluoro-N-[2-[(2R,5S,6R)-6-(hydroxymethyl)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]oxan-2-yl]ethyl]benzamide
CID 54640349

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 54641048) is N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is DNUVWNCDCIVCLB-XERREHJYSA-N. The full InChI is InChI=1S/C23H25FN2O6/c24-17-4-2-1-3-16(17)23(29)26-18-7-6-15(32-21(18)12-27)9-10-25-22(28)14-5-8-19-20(11-14)31-13-30-19/h1-5,8,11,15,18,21,27H,6-7,9-10,12-13H2,(H,25,28)(H,26,29)/t15-,18-,21-/m0/s1.
What are the key properties of N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 2.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54641048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).