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

C26H23FN2O4 — CID 24959474

IUPAC7-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccccc2F)cc2c1OCCO2
InChIInChI=1S/C26H23FN2O4/c27-22-7-3-1-5-19(22)16-12-21(25-24(13-16)32-9-10-33-25)26(31)29-18(15-30)11-17-14-28-23-8-4-2-6-20(17)23/h1-8,12-14,18,28,30H,9-11,15H2,(H,29,31)/t18-/m1/s1
InChIKeyWCZCJPINZFMFRE-GOSISDBHSA-N
MW446.48 g/mol
LogP4.08
Rot. Bonds6

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

7-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 24959474) has the molecular formula C26H23FN2O4 and a molecular weight of 446.48 g/mol. Its IUPAC name is 7-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound Name7-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID24959474
Molecular FormulaC26H23FN2O4
Molecular Weight446.48 g/mol
Exact Mass446.16
IUPAC Name7-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESO=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccccc2F)cc2c1OCCO2
InChIInChI=1S/C26H23FN2O4/c27-22-7-3-1-5-19(22)16-12-21(25-24(13-16)32-9-10-33-25)26(31)29-18(15-30)11-17-14-28-23-8-4-2-6-20(17)23/h1-8,12-14,18,28,30H,9-11,15H2,(H,29,31)/t18-/m1/s1
InChIKeyWCZCJPINZFMFRE-GOSISDBHSA-N
XLogP4.08
TPSA83.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluorophenyl)-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-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 24959474) is 7-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is O=C(N[C@@H](CO)Cc1c[nH]c2ccccc12)c1cc(-c2ccccc2F)cc2c1OCCO2.
What is the InChIKey of 7-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is WCZCJPINZFMFRE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H23FN2O4/c27-22-7-3-1-5-19(22)16-12-21(25-24(13-16)32-9-10-33-25)26(31)29-18(15-30)11-17-14-28-23-8-4-2-6-20(17)23/h1-8,12-14,18,28,30H,9-11,15H2,(H,29,31)/t18-/m1/s1.
What are the key properties of 7-(2-fluorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-(2-fluorophenyl)-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 446.48 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluorophenyl)-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 24959474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).