(1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

C20H22FN3O5 — CID 67809327

IUPAC(1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](NC(=O)Nc4ccc(F)cc4)CCC[C@@H]3[C@H]12
InChIInChI=1S/C20H22FN3O5/c1-9(25)14-16-12-3-2-4-13(15(12)17(19(27)28)24(16)18(14)26)23-20(29)22-11-7-5-10(21)6-8-11/h5-9,12-14,16,25H,2-4H2,1H3,(H,27,28)(H2,22,23,29)/t9?,12-,13-,14+,16+/m0/s1
InChIKeyCVRUCZJNXWPNAH-NRALPXGJSA-N
MW403.41 g/mol
LogP1.68
Rot. Bonds4

About (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid

(1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (PubChem CID 67809327) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
PubChem CID67809327
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Name(1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
SMILESCC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](NC(=O)Nc4ccc(F)cc4)CCC[C@@H]3[C@H]12
InChIInChI=1S/C20H22FN3O5/c1-9(25)14-16-12-3-2-4-13(15(12)17(19(27)28)24(16)18(14)26)23-20(29)22-11-7-5-10(21)6-8-11/h5-9,12-14,16,25H,2-4H2,1H3,(H,27,28)(H2,22,23,29)/t9?,12-,13-,14+,16+/m0/s1
InChIKeyCVRUCZJNXWPNAH-NRALPXGJSA-N
XLogP1.68
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The IUPAC name of (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid (CID 67809327) is (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid.
What is the SMILES notation for (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The canonical SMILES for (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is CC(O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](NC(=O)Nc4ccc(F)cc4)CCC[C@@H]3[C@H]12.
What is the InChIKey of (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
The InChIKey is CVRUCZJNXWPNAH-NRALPXGJSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-9(25)14-16-12-3-2-4-13(15(12)17(19(27)28)24(16)18(14)26)23-20(29)22-11-7-5-10(21)6-8-11/h5-9,12-14,16,25H,2-4H2,1H3,(H,27,28)(H2,22,23,29)/t9?,12-,13-,14+,16+/m0/s1.
What are the key properties of (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid?
(1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid has a molecular weight of 403.41 g/mol, XLogP of 1.68, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8aS,8bR)-5-[(4-fluorophenyl)carbamoylamino]-1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid is sourced from PubChem (CID 67809327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).