(5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C26H17Br2N3O3 — CID 98129105

About (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 98129105) has the molecular formula C26H17Br2N3O3 and a molecular weight of 579.25 g/mol. Its IUPAC name is (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 98129105
• Molecular Formula: C26H17Br2N3O3
• Molecular Weight: 579.25 g/mol
• Exact Mass: 576.96
• IUPAC Name: (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1
• InChI: InChI=1S/C26H17Br2N3O3/c27-19-12-21-24-14-23(17-9-8-15-4-1-2-5-16(15)10-17)29-30(24)26(34-25(21)22(28)13-19)18-6-3-7-20(11-18)31(32)33/h1-13,24,26H,14H2/t24-,26+/m1/s1
• InChIKey: NCFCNLDUFKRJEB-RSXGOPAZSA-N
• XLogP: 7.52
• TPSA: 67.97 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.25
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 98129105) is (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is O=[N+]([O-])c1cccc([C@@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)c1.

What is the InChIKey of (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is NCFCNLDUFKRJEB-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H17Br2N3O3/c27-19-12-21-24-14-23(17-9-8-15-4-1-2-5-16(15)10-17)29-30(24)26(34-25(21)22(28)13-19)18-6-3-7-20(11-18)31(32)33/h1-13,24,26H,14H2/t24-,26+/m1/s1.

What are the key properties of (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 579.25 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-7,9-dibromo-2-naphthalen-2-yl-5-(3-nitrophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 98129105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).