1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone

C17H21N5O3 — CID 155998674

IUPAC1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone
SMILESCO[C@@H]1CN(C(=O)Cn2cnnn2)C[C@]12C[C@@H](c1ccccc1)CO2
InChIInChI=1S/C17H21N5O3/c1-24-15-8-21(16(23)9-22-12-18-19-20-22)11-17(15)7-14(10-25-17)13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/t14-,15-,17-/m1/s1
InChIKeyXONHVELDFLKMQD-BFYDXBDKSA-N
MW343.39 g/mol
LogP0.47
Rot. Bonds4

About 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone

1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 155998674) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID155998674
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone
SMILESCO[C@@H]1CN(C(=O)Cn2cnnn2)C[C@]12C[C@@H](c1ccccc1)CO2
InChIInChI=1S/C17H21N5O3/c1-24-15-8-21(16(23)9-22-12-18-19-20-22)11-17(15)7-14(10-25-17)13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/t14-,15-,17-/m1/s1
InChIKeyXONHVELDFLKMQD-BFYDXBDKSA-N
XLogP0.47
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone (CID 155998674) is 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone is CO[C@@H]1CN(C(=O)Cn2cnnn2)C[C@]12C[C@@H](c1ccccc1)CO2.
What is the InChIKey of 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is XONHVELDFLKMQD-BFYDXBDKSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-24-15-8-21(16(23)9-22-12-18-19-20-22)11-17(15)7-14(10-25-17)13-5-3-2-4-6-13/h2-6,12,14-15H,7-11H2,1H3/t14-,15-,17-/m1/s1.
What are the key properties of 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone?
1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 343.39 g/mol, XLogP of 0.47, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R,9R)-9-methoxy-3-phenyl-1-oxa-7-azaspiro[4.4]nonan-7-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 155998674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).