2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C22H18ClFN2O3 — CID 78255077

IUPAC2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCCCC13)C(=O)N(c1ccc(Cl)cn1)C2c1ccccc1F
InChIInChI=1S/C22H18ClFN2O3/c23-12-9-10-17(25-11-12)26-19(13-5-1-3-7-15(13)24)18-20(27)14-6-2-4-8-16(14)29-21(18)22(26)28/h1,3,5,7,9-11,14,16,19H,2,4,6,8H2
InChIKeyHGFYLSLWTKMCAG-UHFFFAOYSA-N
MW412.85 g/mol
LogP4.37
Rot. Bonds2

About 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78255077) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78255077
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC Name2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESO=C1C2=C(OC3CCCCC13)C(=O)N(c1ccc(Cl)cn1)C2c1ccccc1F
InChIInChI=1S/C22H18ClFN2O3/c23-12-9-10-17(25-11-12)26-19(13-5-1-3-7-15(13)24)18-20(27)14-6-2-4-8-16(14)29-21(18)22(26)28/h1,3,5,7,9-11,14,16,19H,2,4,6,8H2
InChIKeyHGFYLSLWTKMCAG-UHFFFAOYSA-N
XLogP4.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78255077) is 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is O=C1C2=C(OC3CCCCC13)C(=O)N(c1ccc(Cl)cn1)C2c1ccccc1F.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HGFYLSLWTKMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c23-12-9-10-17(25-11-12)26-19(13-5-1-3-7-15(13)24)18-20(27)14-6-2-4-8-16(14)29-21(18)22(26)28/h1,3,5,7,9-11,14,16,19H,2,4,6,8H2.
What are the key properties of 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 412.85 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-1-(2-fluorophenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78255077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).