[2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate

C26H30F3N3O6 — CID 89045535

About [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate

[2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate (PubChem CID 89045535) has the molecular formula C26H30F3N3O6 and a molecular weight of 537.54 g/mol. Its IUPAC name is [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate.

Molecular Properties

• Compound Name: [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate
• PubChem CID: 89045535
• Molecular Formula: C26H30F3N3O6
• Molecular Weight: 537.54 g/mol
• Exact Mass: 537.21
• IUPAC Name: [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate
• SMILES: COC(=O)Oc1cc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(CN(C)C)cc1C1CCCC1
• InChI: InChI=1S/C26H30F3N3O6/c1-32(2)14-16-10-18(15-6-4-5-7-15)22(37-25(34)35-3)12-19(16)31-24(33)23-13-30-20-11-17(38-26(27,28)29)8-9-21(20)36-23/h8-12,15,23,30H,4-7,13-14H2,1-3H3,(H,31,33)
• InChIKey: OTAJLXIOYRZCIW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 98.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.54
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate?

The IUPAC name of [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate (CID 89045535) is [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate.

What is the SMILES notation for [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate?

The canonical SMILES for [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate is COC(=O)Oc1cc(NC(=O)C2CNc3cc(OC(F)(F)F)ccc3O2)c(CN(C)C)cc1C1CCCC1.

What is the InChIKey of [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate?

The InChIKey is OTAJLXIOYRZCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O6/c1-32(2)14-16-10-18(15-6-4-5-7-15)22(37-25(34)35-3)12-19(16)31-24(33)23-13-30-20-11-17(38-26(27,28)29)8-9-21(20)36-23/h8-12,15,23,30H,4-7,13-14H2,1-3H3,(H,31,33).

What are the key properties of [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate?

[2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate has a molecular weight of 537.54 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyclopentyl-4-[(dimethylamino)methyl]-5-[[6-(trifluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazine-2-carbonyl]amino]phenyl] methyl carbonate is sourced from PubChem (CID 89045535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).