(3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

C24H18ClN3O5 — CID 27869889

IUPAC(3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H18ClN3O5/c25-18-12-11-16(13-19(18)28(31)32)21-20-22(33-27(21)17-9-5-2-6-10-17)24(30)26(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21+,22-/m1/s1
InChIKeyPXLWIKFINSBTIF-BHIFYINESA-N
MW463.88 g/mol
LogP4.29
Rot. Bonds5

About (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione

(3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (PubChem CID 27869889) has the molecular formula C24H18ClN3O5 and a molecular weight of 463.88 g/mol. Its IUPAC name is (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Molecular Properties

Compound Name(3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
PubChem CID27869889
Molecular FormulaC24H18ClN3O5
Molecular Weight463.88 g/mol
Exact Mass463.09
IUPAC Name(3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
SMILESO=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1
InChIInChI=1S/C24H18ClN3O5/c25-18-12-11-16(13-19(18)28(31)32)21-20-22(33-27(21)17-9-5-2-6-10-17)24(30)26(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21+,22-/m1/s1
InChIKeyPXLWIKFINSBTIF-BHIFYINESA-N
XLogP4.29
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,3aR,6aS)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1422384
(3S,3aR,6aS)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1423122
(3R,3aR,6aR)-5-benzyl-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100868114
(3R,3aS,6aR)-5-benzyl-3-(3-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7481127
(3S,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(2-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98362015
(3R,3aR,6aR)-5-benzyl-2-(3-nitrophenyl)-3-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 100865208
(3S,3aR,6aS)-5-benzyl-3-(3,4-difluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51576162
(3R,3aS,6aS)-3-(4-chloro-3-nitrophenyl)-5-(3-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 92539809
(3S,3aR,6aR)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7005801
(3R,3aS,6aS)-5-benzyl-3-(4-hydroxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6578353
(3R,3aS,6aS)-5-benzyl-3-(2-chlorophenyl)-2-(3-nitrophenyl)-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6583676
4-(5-benzyl-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-3-yl)benzoic acid
CID 3900137

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The IUPAC name of (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione (CID 27869889) is (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.
What is the SMILES notation for (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The canonical SMILES for (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is O=C1[C@H]2[C@@H](ON(c3ccccc3)[C@H]2c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)N1Cc1ccccc1.
What is the InChIKey of (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
The InChIKey is PXLWIKFINSBTIF-BHIFYINESA-N. The full InChI is InChI=1S/C24H18ClN3O5/c25-18-12-11-16(13-19(18)28(31)32)21-20-22(33-27(21)17-9-5-2-6-10-17)24(30)26(23(20)29)14-15-7-3-1-4-8-15/h1-13,20-22H,14H2/t20-,21+,22-/m1/s1.
What are the key properties of (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione?
(3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione has a molecular weight of 463.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-5-benzyl-3-(4-chloro-3-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione is sourced from PubChem (CID 27869889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).