1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone

C17H21N3O3 — CID 172897236

IUPAC1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone
SMILESO=C(Cc1[nH]nc2ccccc12)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C17H21N3O3/c21-10-11-7-15-16(8-11)23-6-5-20(15)17(22)9-14-12-3-1-2-4-13(12)18-19-14/h1-4,11,15-16,21H,5-10H2,(H,18,19)/t11-,15+,16+/m1/s1
InChIKeyDCBFVTFGFFQNCZ-RLCCDNCMSA-N
MW315.37 g/mol
LogP1.10
Rot. Bonds3

About 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone

1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone (PubChem CID 172897236) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone
PubChem CID172897236
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone
SMILESO=C(Cc1[nH]nc2ccccc12)N1CCO[C@H]2C[C@H](CO)C[C@@H]21
InChIInChI=1S/C17H21N3O3/c21-10-11-7-15-16(8-11)23-6-5-20(15)17(22)9-14-12-3-1-2-4-13(12)18-19-14/h1-4,11,15-16,21H,5-10H2,(H,18,19)/t11-,15+,16+/m1/s1
InChIKeyDCBFVTFGFFQNCZ-RLCCDNCMSA-N
XLogP1.10
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone with MolForge

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Related Compounds

1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 154567204
1-[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-2-(2H-indazol-3-yl)ethanone
CID 134701989
1-(4-aminopiperidin-1-yl)-2-(2H-indazol-3-yl)ethanone
CID 119375250
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
CID 154565775
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(8-methylimidazo[1,2-a]pyridin-3-yl)ethanone
CID 154569211
2-(2H-indazol-3-yl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402326
1-[2-(2H-indazol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119166712
1-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
CID 154568035
[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[6-(1,2,4-triazol-4-yl)-2-pyridinyl]methanone
CID 172897037
2-(2H-indazol-3-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 47803990
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154563691
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-methyl-4-phenyl-3-pyridinyl)methanone
CID 154564374

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone?
The IUPAC name of 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone (CID 172897236) is 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone.
What is the SMILES notation for 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone?
The canonical SMILES for 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone is O=C(Cc1[nH]nc2ccccc12)N1CCO[C@H]2C[C@H](CO)C[C@@H]21.
What is the InChIKey of 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone?
The InChIKey is DCBFVTFGFFQNCZ-RLCCDNCMSA-N. The full InChI is InChI=1S/C17H21N3O3/c21-10-11-7-15-16(8-11)23-6-5-20(15)17(22)9-14-12-3-1-2-4-13(12)18-19-14/h1-4,11,15-16,21H,5-10H2,(H,18,19)/t11-,15+,16+/m1/s1.
What are the key properties of 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone?
1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone has a molecular weight of 315.37 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,6R,7aS)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2H-indazol-3-yl)ethanone is sourced from PubChem (CID 172897236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).