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

C27H25FN2O5 — CID 59786637

IUPAC7-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOc1ccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)cc1F
InChIInChI=1S/C27H25FN2O5/c1-33-24-7-6-16(12-22(24)28)17-11-21(26-25(13-17)34-8-9-35-26)27(32)30-19(15-31)10-18-14-29-23-5-3-2-4-20(18)23/h2-7,11-14,19,29,31H,8-10,15H2,1H3,(H,30,32)/t19-/m1/s1
InChIKeyAXKLBRXFVRFXML-LJQANCHMSA-N
MW476.50 g/mol
LogP4.09
Rot. Bonds7

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

7-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 59786637) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 7-(3-fluoro-4-methoxyphenyl)-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-4-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID59786637
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name7-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCOc1ccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)cc1F
InChIInChI=1S/C27H25FN2O5/c1-33-24-7-6-16(12-22(24)28)17-11-21(26-25(13-17)34-8-9-35-26)27(32)30-19(15-31)10-18-14-29-23-5-3-2-4-20(18)23/h2-7,11-14,19,29,31H,8-10,15H2,1H3,(H,30,32)/t19-/m1/s1
InChIKeyAXKLBRXFVRFXML-LJQANCHMSA-N
XLogP4.09
TPSA92.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-(3-fluoro-4-methoxyphenyl)-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-4-methoxyphenyl)-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-4-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 59786637) is 7-(3-fluoro-4-methoxyphenyl)-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-4-methoxyphenyl)-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-4-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is COc1ccc(-c2cc3c(c(C(=O)N[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCCO3)cc1F.
What is the InChIKey of 7-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is AXKLBRXFVRFXML-LJQANCHMSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-33-24-7-6-16(12-22(24)28)17-11-21(26-25(13-17)34-8-9-35-26)27(32)30-19(15-31)10-18-14-29-23-5-3-2-4-20(18)23/h2-7,11-14,19,29,31H,8-10,15H2,1H3,(H,30,32)/t19-/m1/s1.
What are the key properties of 7-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
7-(3-fluoro-4-methoxyphenyl)-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 476.50 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methoxyphenyl)-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 59786637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).