(3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

C16H13N3O3 — CID 94770946

IUPAC(3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESNc1nn(C(=O)[C@@H]2COc3ccccc3O2)c2ccccc12
InChIInChI=1S/C16H13N3O3/c17-15-10-5-1-2-6-11(10)19(18-15)16(20)14-9-21-12-7-3-4-8-13(12)22-14/h1-8,14H,9H2,(H2,17,18)/t14-/m0/s1
InChIKeyBEWVWNIKCOZESU-AWEZNQCLSA-N
MW295.30 g/mol
LogP2.10
Rot. Bonds1

About (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone

(3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (PubChem CID 94770946) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.

Molecular Properties

Compound Name(3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
PubChem CID94770946
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name(3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
SMILESNc1nn(C(=O)[C@@H]2COc3ccccc3O2)c2ccccc12
InChIInChI=1S/C16H13N3O3/c17-15-10-5-1-2-6-11(10)19(18-15)16(20)14-9-21-12-7-3-4-8-13(12)22-14/h1-8,14H,9H2,(H2,17,18)/t14-/m0/s1
InChIKeyBEWVWNIKCOZESU-AWEZNQCLSA-N
XLogP2.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
CID 159952677
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 97121021
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
potassium 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19205447
(4S)-4-(3-aminoindazole-1-carbonyl)-1-cyclopentylpyrrolidin-2-one
CID 94770944
(4-amino-2-methylsulfanyl-1,3-thiazol-5-yl)-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 126485669
2,3-dihydro-1,4-benzodioxin-3-yl(oxolan-3-yl)methanone
CID 65351166
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
2,3-dihydro-1,4-benzodioxin-3-yl(2,3-dihydroindol-1-yl)methanone
CID 2999350

Frequently Asked Questions

What is the IUPAC name of (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The IUPAC name of (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone (CID 94770946) is (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone.
What is the SMILES notation for (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The canonical SMILES for (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is Nc1nn(C(=O)[C@@H]2COc3ccccc3O2)c2ccccc12.
What is the InChIKey of (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
The InChIKey is BEWVWNIKCOZESU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H13N3O3/c17-15-10-5-1-2-6-11(10)19(18-15)16(20)14-9-21-12-7-3-4-8-13(12)22-14/h1-8,14H,9H2,(H2,17,18)/t14-/m0/s1.
What are the key properties of (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone?
(3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone has a molecular weight of 295.30 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminoindazol-1-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone is sourced from PubChem (CID 94770946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).