(5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one

C19H21NO2 — CID 118877282

IUPAC(5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESC#CC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C19H21NO2/c1-2-13-3-4-15-10-16(6-5-14(15)9-13)17-7-8-19(11-17)12-22-18(21)20-19/h1,5-6,10,13,17H,3-4,7-9,11-12H2,(H,20,21)/t13?,17-,19+/m0/s1
InChIKeyFBDNAOOWJDZJKX-ZJLLDPBHSA-N
MW295.38 g/mol
LogP3.17
Rot. Bonds1

About (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one

(5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 118877282) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID118877282
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESC#CC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C19H21NO2/c1-2-13-3-4-15-10-16(6-5-14(15)9-13)17-7-8-19(11-17)12-22-18(21)20-19/h1,5-6,10,13,17H,3-4,7-9,11-12H2,(H,20,21)/t13?,17-,19+/m0/s1
InChIKeyFBDNAOOWJDZJKX-ZJLLDPBHSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 118877282) is (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one.
What is the SMILES notation for (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one is C#CC1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1.
What is the InChIKey of (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is FBDNAOOWJDZJKX-ZJLLDPBHSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-13-3-4-15-10-16(6-5-14(15)9-13)17-7-8-19(11-17)12-22-18(21)20-19/h1,5-6,10,13,17H,3-4,7-9,11-12H2,(H,20,21)/t13?,17-,19+/m0/s1.
What are the key properties of (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one?
(5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 295.38 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-(6-ethynyl-5,6,7,8-tetrahydronaphthalen-2-yl)-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 118877282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).