(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C22H16ClN3O3 — CID 124711976

IUPAC(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3cccnc3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C22H16ClN3O3/c23-15-8-10-17(11-9-15)26-19(14-5-4-12-24-13-14)18-20(29-26)22(28)25(21(18)27)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19+,20+/m0/s1
InChIKeyURMJABIZXOISIF-XUVXKRRUSA-N
MW405.84 g/mol
LogP3.79
Rot. Bonds3

About (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 124711976) has the molecular formula C22H16ClN3O3 and a molecular weight of 405.84 g/mol. Its IUPAC name is (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID124711976
Molecular FormulaC22H16ClN3O3
Molecular Weight405.84 g/mol
Exact Mass405.09
IUPAC Name(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](c3cccnc3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C22H16ClN3O3/c23-15-8-10-17(11-9-15)26-19(14-5-4-12-24-13-14)18-20(29-26)22(28)25(21(18)27)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19+,20+/m0/s1
InChIKeyURMJABIZXOISIF-XUVXKRRUSA-N
XLogP3.79
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3R,3aR,6aR)-5-(4-chlorophenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7460983
2,5-diphenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 662085
(3R,3aS,6aS)-2-(4-bromophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6589752
(3S,3aR,6aR)-3,5-bis(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51524900
(3S,3aR,6aR)-3-(4-chlorophenyl)-2,5-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7441422
(3R,3aR,6aS)-3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98353819
3-(3-chlorophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3575961
(3R,3aS,6aS)-5-(2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 11888971
(3R,3aS,6aR)-5-[4-[(3R,3aS,6aR)-4,6-dioxo-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]phenyl]-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 10532404
(3S,3aR,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124775008
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
(3S,3aS,6aR)-5-(4-chlorophenyl)-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578705

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 124711976) is (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](c3cccnc3)N(c3ccc(Cl)cc3)O[C@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is URMJABIZXOISIF-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H16ClN3O3/c23-15-8-10-17(11-9-15)26-19(14-5-4-12-24-13-14)18-20(29-26)22(28)25(21(18)27)16-6-2-1-3-7-16/h1-13,18-20H/t18-,19+,20+/m0/s1.
What are the key properties of (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 405.84 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aR)-2-(4-chlorophenyl)-5-phenyl-3-pyridin-3-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 124711976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).