(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

C19H22N2O2 — CID 95399045

IUPAC(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](CC(=O)N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)c2ccccc21
InChIInChI=1S/C19H22N2O2/c22-18(8-17-13-3-1-2-4-14(13)19(23)20-17)21-9-15-11-5-6-12(7-11)16(15)10-21/h1-4,11-12,15-17H,5-10H2,(H,20,23)/t11-,12+,15-,16+,17-/m0/s1
InChIKeyZCAZMWAFFRFCMG-GMKCAIKYSA-N
MW310.40 g/mol
LogP2.37
Rot. Bonds2

About (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one

(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (PubChem CID 95399045) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
PubChem CID95399045
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one
SMILESO=C1N[C@@H](CC(=O)N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)c2ccccc21
InChIInChI=1S/C19H22N2O2/c22-18(8-17-13-3-1-2-4-14(13)19(23)20-17)21-9-15-11-5-6-12(7-11)16(15)10-21/h1-4,11-12,15-17H,5-10H2,(H,20,23)/t11-,12+,15-,16+,17-/m0/s1
InChIKeyZCAZMWAFFRFCMG-GMKCAIKYSA-N
XLogP2.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-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 (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one (CID 95399045) is (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is O=C1N[C@@H](CC(=O)N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)c2ccccc21.
What is the InChIKey of (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is ZCAZMWAFFRFCMG-GMKCAIKYSA-N. The full InChI is InChI=1S/C19H22N2O2/c22-18(8-17-13-3-1-2-4-14(13)19(23)20-17)21-9-15-11-5-6-12(7-11)16(15)10-21/h1-4,11-12,15-17H,5-10H2,(H,20,23)/t11-,12+,15-,16+,17-/m0/s1.
What are the key properties of (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one?
(3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 310.40 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(1R,2R,6S,7S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-oxoethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 95399045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).