1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine

C27H21F3N4O2 — CID 88867174

About 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine

1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine (PubChem CID 88867174) has the molecular formula C27H21F3N4O2 and a molecular weight of 490.49 g/mol. Its IUPAC name is 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine.

Molecular Properties

• Compound Name: 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine
• PubChem CID: 88867174
• Molecular Formula: C27H21F3N4O2
• Molecular Weight: 490.49 g/mol
• Exact Mass: 490.16
• IUPAC Name: 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine
• SMILES: [C-]#[N+]C1(N)CCC(c2ccc3c(c2)CCc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1
• InChI: InChI=1S/C27H21F3N4O2/c1-32-26(31)12-11-18(14-26)16-7-9-19-17(13-16)8-10-20-22(19)33-36-25(20)23-21(27(28,29)30)24(35-34-23)15-5-3-2-4-6-15/h2-7,9,13,18H,8,10-12,14,31H2
• InChIKey: UFLYEDCTJFGQPN-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.49
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine?

The IUPAC name of 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine (CID 88867174) is 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine.

What is the SMILES notation for 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine?

The canonical SMILES for 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine is [C-]#[N+]C1(N)CCC(c2ccc3c(c2)CCc2c-3noc2-c2noc(-c3ccccc3)c2C(F)(F)F)C1.

What is the InChIKey of 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine?

The InChIKey is UFLYEDCTJFGQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O2/c1-32-26(31)12-11-18(14-26)16-7-9-19-17(13-16)8-10-20-22(19)33-36-25(20)23-21(27(28,29)30)24(35-34-23)15-5-3-2-4-6-15/h2-7,9,13,18H,8,10-12,14,31H2.

What are the key properties of 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine?

1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine has a molecular weight of 490.49 g/mol, XLogP of 6.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-isocyano-3-[3-[5-phenyl-4-(trifluoromethyl)-1,2-oxazol-3-yl]-4,5-dihydrobenzo[g][2,1]benzoxazol-7-yl]cyclopentan-1-amine is sourced from PubChem (CID 88867174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).