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

C23H18ClN3O3 — CID 98172316

IUPAC(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccncc2)C1=O
InChIInChI=1S/C23H18ClN3O3/c1-14-17(24)8-5-9-18(14)26-22(28)19-20(15-10-12-25-13-11-15)27(30-21(19)23(26)29)16-6-3-2-4-7-16/h2-13,19-21H,1H3/t19-,20+,21-/m0/s1
InChIKeyNDIWNNJWRZVTDL-HBMCJLEFSA-N
MW419.87 g/mol
LogP4.09
Rot. Bonds3

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

(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 98172316) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID98172316
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Name(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESCc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccncc2)C1=O
InChIInChI=1S/C23H18ClN3O3/c1-14-17(24)8-5-9-18(14)26-22(28)19-20(15-10-12-25-13-11-15)27(30-21(19)23(26)29)16-6-3-2-4-7-16/h2-13,19-21H,1H3/t19-,20+,21-/m0/s1
InChIKeyNDIWNNJWRZVTDL-HBMCJLEFSA-N
XLogP4.09
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.09
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

(3S,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7494074
(3R,3aR,6aR)-5-(3-chloro-2-methylphenyl)-3-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98352384
(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,3aS,6aR)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-[4-(trifluoromethoxy)phenyl]-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98361110
(3R,3aR,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51575701
(3R,3aS,6aR)-5-naphthalen-1-yl-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100822613
(3S,3aR,6aR)-5-(2-chlorophenyl)-3-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27845177
(3R,3aS,6aS)-5-(3-chloro-2-methylphenyl)-3-(2,4-dichlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6585866
(3S,3aR,6aS)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51409192
5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3436422
(3S,3aR,6aR)-5-(3-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 124774824
(3S,3aS,6aR)-5-(4-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7183239

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 98172316) is (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is Cc1c(Cl)cccc1N1C(=O)[C@@H]2[C@H](ON(c3ccccc3)[C@@H]2c2ccncc2)C1=O.
What is the InChIKey of (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is NDIWNNJWRZVTDL-HBMCJLEFSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-14-17(24)8-5-9-18(14)26-22(28)19-20(15-10-12-25-13-11-15)27(30-21(19)23(26)29)16-6-3-2-4-7-16/h2-13,19-21H,1H3/t19-,20+,21-/m0/s1.
What are the key properties of (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 419.87 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6aS)-5-(3-chloro-2-methylphenyl)-2-phenyl-3-pyridin-4-yl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 98172316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).