3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one

C18H22N2O3 — CID 95973877

IUPAC3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C(c1cccc(N2CCOC2=O)c1)N1C[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H22N2O3/c21-17(19-11-14-4-1-2-5-15(14)12-19)13-6-3-7-16(10-13)20-8-9-23-18(20)22/h3,6-7,10,14-15H,1-2,4-5,8-9,11-12H2/t14-,15-/m1/s1
InChIKeyPSBFZMNLKGUIPD-HUUCEWRRSA-N
MW314.39 g/mol
LogP2.91
Rot. Bonds2

About 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 95973877) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID95973877
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C(c1cccc(N2CCOC2=O)c1)N1C[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C18H22N2O3/c21-17(19-11-14-4-1-2-5-15(14)12-19)13-6-3-7-16(10-13)20-8-9-23-18(20)22/h3,6-7,10,14-15H,1-2,4-5,8-9,11-12H2/t14-,15-/m1/s1
InChIKeyPSBFZMNLKGUIPD-HUUCEWRRSA-N
XLogP2.91
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128
3-[3-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-1,3-oxazolidin-2-one
CID 94029885
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 25355501
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)benzenecarbothioamide
CID 115559904
methyl 5-oxo-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrolidine-3-carboxylate
CID 168695288
N-[[(2S)-1-oxaspiro[4.5]decan-2-yl]methyl]-3-(2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 99795460
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
N-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 110618989
3-[3-[3-(2,3-difluorophenyl)prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
CID 72688991
1-[3-[4-(hydroxymethyl)piperidine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 166190059

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one (CID 95973877) is 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one is O=C(c1cccc(N2CCOC2=O)c1)N1C[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is PSBFZMNLKGUIPD-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-17(19-11-14-4-1-2-5-15(14)12-19)13-6-3-7-16(10-13)20-8-9-23-18(20)22/h3,6-7,10,14-15H,1-2,4-5,8-9,11-12H2/t14-,15-/m1/s1.
What are the key properties of 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one?
3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 314.39 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 95973877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).