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

C19H23NO3 — CID 118877253

IUPAC(5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCC(=O)[C@@H]1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C19H23NO3/c1-12(21)13-2-3-15-9-16(5-4-14(15)8-13)17-6-7-19(10-17)11-23-18(22)20-19/h4-5,9,13,17H,2-3,6-8,10-11H2,1H3,(H,20,22)/t13-,17+,19-/m1/s1
InChIKeyDJKNHZLBEWFBCV-XVGQJIODSA-N
MW313.40 g/mol
LogP3.13
Rot. Bonds2

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

(5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (PubChem CID 118877253) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
PubChem CID118877253
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one
SMILESCC(=O)[C@@H]1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1
InChIInChI=1S/C19H23NO3/c1-12(21)13-2-3-15-9-16(5-4-14(15)8-13)17-6-7-19(10-17)11-23-18(22)20-19/h4-5,9,13,17H,2-3,6-8,10-11H2,1H3,(H,20,22)/t13-,17+,19-/m1/s1
InChIKeyDJKNHZLBEWFBCV-XVGQJIODSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The IUPAC name of (5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one (CID 118877253) is (5R,8S)-8-[(6R)-6-acetyl-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-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The canonical SMILES for (5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is CC(=O)[C@@H]1CCc2cc([C@H]3CC[C@]4(COC(=O)N4)C3)ccc2C1.
What is the InChIKey of (5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
The InChIKey is DJKNHZLBEWFBCV-XVGQJIODSA-N. The full InChI is InChI=1S/C19H23NO3/c1-12(21)13-2-3-15-9-16(5-4-14(15)8-13)17-6-7-19(10-17)11-23-18(22)20-19/h4-5,9,13,17H,2-3,6-8,10-11H2,1H3,(H,20,22)/t13-,17+,19-/m1/s1.
What are the key properties of (5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one?
(5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one has a molecular weight of 313.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S)-8-[(6R)-6-acetyl-5,6,7,8-tetrahydronaphthalen-2-yl]-3-oxa-1-azaspiro[4.4]nonan-2-one is sourced from PubChem (CID 118877253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).