(5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

C30H28N2O — CID 42455446

About (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine

(5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (PubChem CID 42455446) has the molecular formula C30H28N2O and a molecular weight of 432.57 g/mol. Its IUPAC name is (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

Molecular Properties

• Compound Name: (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• PubChem CID: 42455446
• Molecular Formula: C30H28N2O
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.22
• IUPAC Name: (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
• SMILES: CC(C)(C)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1
• InChI: InChI=1S/C30H28N2O/c1-30(2,3)24-16-14-21(15-17-24)29-32-27(25-10-6-7-11-28(25)33-29)19-26(31-32)23-13-12-20-8-4-5-9-22(20)18-23/h4-18,27,29H,19H2,1-3H3/t27-,29+/m1/s1
• InChIKey: XLAVZOQIROYJGL-PXJZQJOASA-N
• XLogP: 7.38
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The IUPAC name of (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine (CID 42455446) is (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine.

What is the SMILES notation for (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The canonical SMILES for (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is CC(C)(C)c1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1.

What is the InChIKey of (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

The InChIKey is XLAVZOQIROYJGL-PXJZQJOASA-N. The full InChI is InChI=1S/C30H28N2O/c1-30(2,3)24-16-14-21(15-17-24)29-32-27(25-10-6-7-11-28(25)33-29)19-26(31-32)23-13-12-20-8-4-5-9-22(20)18-23/h4-18,27,29H,19H2,1-3H3/t27-,29+/m1/s1.

What are the key properties of (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine?

(5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine has a molecular weight of 432.57 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,10bR)-5-(4-tert-butylphenyl)-2-naphthalen-2-yl-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine is sourced from PubChem (CID 42455446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).