7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C28H26FN3O5 — CID 24960935

IUPAC7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)c1
InChIInChI=1S/C28H26FN3O5/c1-30-27(34)18-8-16(9-20(29)10-18)17-12-23(26-25(13-17)36-6-7-37-26)28(35)32-21(15-33)11-19-14-31-24-5-3-2-4-22(19)24/h2-5,8-10,12-14,21,31,33H,6-7,11,15H2,1H3,(H,30,34)(H,32,35)/t21-/m1/s1
InChIKeyCOUSRHKCXGHWKV-OAQYLSRUSA-N
MW503.53 g/mol
LogP3.44
Rot. Bonds7

About 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 24960935) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID24960935
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Name7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)c1
InChIInChI=1S/C28H26FN3O5/c1-30-27(34)18-8-16(9-20(29)10-18)17-12-23(26-25(13-17)36-6-7-37-26)28(35)32-21(15-33)11-19-14-31-24-5-3-2-4-22(19)24/h2-5,8-10,12-14,21,31,33H,6-7,11,15H2,1H3,(H,30,34)(H,32,35)/t21-/m1/s1
InChIKeyCOUSRHKCXGHWKV-OAQYLSRUSA-N
XLogP3.44
TPSA112.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 24960935) is 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CNC(=O)c1cc(F)cc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)c1.
What is the InChIKey of 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is COUSRHKCXGHWKV-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-30-27(34)18-8-16(9-20(29)10-18)17-12-23(26-25(13-17)36-6-7-37-26)28(35)32-21(15-33)11-19-14-31-24-5-3-2-4-22(19)24/h2-5,8-10,12-14,21,31,33H,6-7,11,15H2,1H3,(H,30,34)(H,32,35)/t21-/m1/s1.
What are the key properties of 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-fluoro-5-(methylcarbamoyl)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 24960935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).