(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione

C18H15N3O5 — CID 67924901

IUPAC(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
SMILESO=C1[C@H]2COC(c3ccccc3)N2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5/c22-16-15-11-26-17(13-4-2-1-3-5-13)20(15)18(23)19(16)10-12-6-8-14(9-7-12)21(24)25/h1-9,15,17H,10-11H2/t15-,17?/m1/s1
InChIKeyZLDQMXQRZFANPQ-LDCVWXEPSA-N
MW353.33 g/mol
LogP2.46
Rot. Bonds4

About (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione

(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione (PubChem CID 67924901) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione.

Molecular Properties

Compound Name(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
PubChem CID67924901
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione
SMILESO=C1[C@H]2COC(c3ccccc3)N2C(=O)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H15N3O5/c22-16-15-11-26-17(13-4-2-1-3-5-13)20(15)18(23)19(16)10-12-6-8-14(9-7-12)21(24)25/h1-9,15,17H,10-11H2/t15-,17?/m1/s1
InChIKeyZLDQMXQRZFANPQ-LDCVWXEPSA-N
XLogP2.46
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione?
The IUPAC name of (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione (CID 67924901) is (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione.
What is the SMILES notation for (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione?
The canonical SMILES for (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione is O=C1[C@H]2COC(c3ccccc3)N2C(=O)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione?
The InChIKey is ZLDQMXQRZFANPQ-LDCVWXEPSA-N. The full InChI is InChI=1S/C18H15N3O5/c22-16-15-11-26-17(13-4-2-1-3-5-13)20(15)18(23)19(16)10-12-6-8-14(9-7-12)21(24)25/h1-9,15,17H,10-11H2/t15-,17?/m1/s1.
What are the key properties of (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione?
(7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione has a molecular weight of 353.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-6-[(4-nitrophenyl)methyl]-3-phenyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]oxazole-5,7-dione is sourced from PubChem (CID 67924901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).