1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one

C24H26FN3O4 — CID 176506796

IUPAC1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one
SMILESO=C(c1cccc(N2CCNC2=O)c1)N1C[C@H]2C[C@@H](Oc3ccccc3F)[C@H](O)C[C@H]2C1
InChIInChI=1S/C24H26FN3O4/c25-19-6-1-2-7-21(19)32-22-12-17-14-27(13-16(17)11-20(22)29)23(30)15-4-3-5-18(10-15)28-9-8-26-24(28)31/h1-7,10,16-17,20,22,29H,8-9,11-14H2,(H,26,31)/t16-,17+,20+,22+/m0/s1
InChIKeyRXOCHPDECBPXMK-VTAPXXACSA-N
MW439.49 g/mol
LogP2.65
Rot. Bonds4

About 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one

1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one (PubChem CID 176506796) has the molecular formula C24H26FN3O4 and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one
PubChem CID176506796
Molecular FormulaC24H26FN3O4
Molecular Weight439.49 g/mol
Exact Mass439.19
IUPAC Name1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one
SMILESO=C(c1cccc(N2CCNC2=O)c1)N1C[C@H]2C[C@@H](Oc3ccccc3F)[C@H](O)C[C@H]2C1
InChIInChI=1S/C24H26FN3O4/c25-19-6-1-2-7-21(19)32-22-12-17-14-27(13-16(17)11-20(22)29)23(30)15-4-3-5-18(10-15)28-9-8-26-24(28)31/h1-7,10,16-17,20,22,29H,8-9,11-14H2,(H,26,31)/t16-,17+,20+,22+/m0/s1
InChIKeyRXOCHPDECBPXMK-VTAPXXACSA-N
XLogP2.65
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one with MolForge

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Related Compounds

1-[3-[3-[2-(2-fluorophenyl)ethyl]piperidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 56866152
1-[3-[4-(2-methylpropanoyl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 47047755
1-[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 55700209
1-[3-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]phenyl]imidazolidin-2-one
CID 135118542
1-[3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]imidazolidin-2-one
CID 72844062
1-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenyl]-1,3-diazinan-2-one
CID 124590622
(9aR)-8-methyl-2-[3-(2-oxoimidazolidin-1-yl)benzoyl]-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 95131956
(3R)-1-[3-[4-(2-fluorophenoxy)piperidine-1-carbonyl]phenyl]-3-methylpyrrolidine-2,5-dione
CID 98132547
(4aR,8aS)-1-[2-(4-methoxyphenyl)ethyl]-6-[3-(2-oxoimidazolidin-1-yl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42406349
3-[3-(5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)phenyl]-1H-imidazol-2-one
CID 167761619
(3R,4S)-4-hydroxy-1-[3-(2-oxoimidazolidin-1-yl)benzoyl]-3-propylpiperidine-3-carboxylic acid
CID 162636899
1-[3-[(2R)-2-(4-bromophenyl)morpholine-4-carbonyl]phenyl]imidazolidin-2-one
CID 97077495

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one?
The IUPAC name of 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one (CID 176506796) is 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one?
The canonical SMILES for 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one is O=C(c1cccc(N2CCNC2=O)c1)N1C[C@H]2C[C@@H](Oc3ccccc3F)[C@H](O)C[C@H]2C1.
What is the InChIKey of 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one?
The InChIKey is RXOCHPDECBPXMK-VTAPXXACSA-N. The full InChI is InChI=1S/C24H26FN3O4/c25-19-6-1-2-7-21(19)32-22-12-17-14-27(13-16(17)11-20(22)29)23(30)15-4-3-5-18(10-15)28-9-8-26-24(28)31/h1-7,10,16-17,20,22,29H,8-9,11-14H2,(H,26,31)/t16-,17+,20+,22+/m0/s1.
What are the key properties of 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one?
1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one has a molecular weight of 439.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aS,5R,6R,7aR)-5-(2-fluorophenoxy)-6-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]phenyl]imidazolidin-2-one is sourced from PubChem (CID 176506796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).