(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C23H17N3O4 — CID 39835415

IUPAC(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H17N3O4/c27-22(20-14-28-18-11-4-5-12-19(18)29-20)24-17-10-6-9-16(13-17)23-25-21(26-30-23)15-7-2-1-3-8-15/h1-13,20H,14H2,(H,24,27)/t20-/m1/s1
InChIKeyHXJQNQRSJIEYHR-HXUWFJFHSA-N
MW399.41 g/mol
LogP4.18
Rot. Bonds4

About (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 39835415) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID39835415
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H17N3O4/c27-22(20-14-28-18-11-4-5-12-19(18)29-20)24-17-10-6-9-16(13-17)23-25-21(26-30-23)15-7-2-1-3-8-15/h1-13,20H,14H2,(H,24,27)/t20-/m1/s1
InChIKeyHXJQNQRSJIEYHR-HXUWFJFHSA-N
XLogP4.18
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154
N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51098221
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(1,3-benzodioxol-5-yl)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50828830
N-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]oxolane-2-carboxamide
CID 45153659
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2957823
(3S)-N-(2-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1084125
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5017657
(3R)-N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 28635256
N-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]acetamide
CID 53013476
N-[3-(1,3-dioxoisoindol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 56508469
N-(3-cyclopentyloxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42949307

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 39835415) is (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(Nc1cccc(-c2nc(-c3ccccc3)no2)c1)[C@H]1COc2ccccc2O1.
What is the InChIKey of (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is HXJQNQRSJIEYHR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H17N3O4/c27-22(20-14-28-18-11-4-5-12-19(18)29-20)24-17-10-6-9-16(13-17)23-25-21(26-30-23)15-7-2-1-3-8-15/h1-13,20H,14H2,(H,24,27)/t20-/m1/s1.
What are the key properties of (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 39835415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).