N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide

C23H25FN2O6 — CID 54643293

IUPACN-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1
InChIInChI=1S/C23H25FN2O6/c24-16-4-1-14(2-5-16)11-25-22(28)10-17-6-7-18(21(12-27)32-17)26-23(29)15-3-8-19-20(9-15)31-13-30-19/h1-5,8-9,17-18,21,27H,6-7,10-13H2,(H,25,28)(H,26,29)/t17-,18+,21-/m0/s1
InChIKeyOJKPHETYUXGHNN-UEXGIBASSA-N
MW444.46 g/mol
LogP1.90
Rot. Bonds7

About N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 54643293) has the molecular formula C23H25FN2O6 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID54643293
Molecular FormulaC23H25FN2O6
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC NameN-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1
InChIInChI=1S/C23H25FN2O6/c24-16-4-1-14(2-5-16)11-25-22(28)10-17-6-7-18(21(12-27)32-17)26-23(29)15-3-8-19-20(9-15)31-13-30-19/h1-5,8-9,17-18,21,27H,6-7,10-13H2,(H,25,28)(H,26,29)/t17-,18+,21-/m0/s1
InChIKeyOJKPHETYUXGHNN-UEXGIBASSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S,3S,6R)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54642549
N-[(2R,3R,6R)-6-[2-(benzylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzamide
CID 54642012
4-fluoro-N-[(2R,3S,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-phenylethylamino)ethyl]oxan-3-yl]benzamide
CID 54639582
N-[(2S,3S,6S)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]oxan-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54639022
N-[2-[(2S,5S,6S)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641045
N-[2-[(2S,5S,6R)-5-[(2-fluorobenzoyl)amino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 54641048
N-[(2S,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639421
N-[(2S,3R,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639419
N-[(2R,3S,6S)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
CID 54639422
N-[(2R,3R,6S)-6-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-1,3-benzodioxole-5-carboxamide
CID 54643376
N-[(2S,3R,6S)-6-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]propanamide
CID 54641179
2-[(2S,3S,6S)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 54643619

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide (CID 54643293) is N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(C[C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)OCO3)[C@H](CO)O1)NCc1ccc(F)cc1.
What is the InChIKey of N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OJKPHETYUXGHNN-UEXGIBASSA-N. The full InChI is InChI=1S/C23H25FN2O6/c24-16-4-1-14(2-5-16)11-25-22(28)10-17-6-7-18(21(12-27)32-17)26-23(29)15-3-8-19-20(9-15)31-13-30-19/h1-5,8-9,17-18,21,27H,6-7,10-13H2,(H,25,28)(H,26,29)/t17-,18+,21-/m0/s1.
What are the key properties of N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 444.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,6S)-6-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 54643293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).