(2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane

C67H74Cl3F3IN15O10 — CID 158935667

About (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane

(2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane (PubChem CID 158935667) has the molecular formula C67H74Cl3F3IN15O10 and a molecular weight of 1539.68 g/mol. Its IUPAC name is (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane.

Molecular Properties

• Compound Name: (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane
• PubChem CID: 158935667
• Molecular Formula: C67H74Cl3F3IN15O10
• Molecular Weight: 1539.68 g/mol
• Exact Mass: 1537.38
• IUPAC Name: (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane
• SMILES: CC(C)(C)CC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2[C@H]2COC[C@H]21.CC(C)(C)N=C=O.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CC[C@@H]1COC[C@@H]12.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN[C@@H]1COC[C@@H]12.NC(=O)c1c(I)nn2c1CC[C@@H]1COC[C@@H]12
• InChI: InChI=1S/C21H24ClFN4O3.C16H15ClFN3O2.C15H14ClFN4O2.C10H12IN3O2.C5H9NO/c1-21(2,3)7-17(28)26-8-14-18(20(24)29)19(11-4-5-13(23)12(22)6-11)25-27(14)16-10-30-9-15(16)26;17-10-5-8(1-3-11(10)18)15-14(16(19)22)12-4-2-9-6-23-7-13(9)21(12)20-15;16-8-3-7(1-2-9(8)17)14-13(15(18)22)11-4-19-10-5-23-6-12(10)21(11)20-14;11-9-8(10(12)15)6-2-1-5-3-16-4-7(5)14(6)13-9;1-5(2,3)6-4-7/h4-6,15-16H,7-10H2,1-3H3,(H2,24,29);1,3,5,9,13H,2,4,6-7H2,(H2,19,22);1-3,10,12,19H,4-6H2,(H2,18,22);5,7H,1-4H2,(H2,12,15);1-3H3/t15-,16+;9-,13+;10-,12+;5-,7+;/m1111./s1
• InChIKey: JJPQVEMKNPAOTF-CZPAKLTMSA-N
• XLogP: 9.06
• TPSA: 342.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 8
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.68
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane?

The IUPAC name of (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane (CID 158935667) is (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane.

What is the SMILES notation for (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane?

The canonical SMILES for (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane is CC(C)(C)CC(=O)N1Cc2c(C(N)=O)c(-c3ccc(F)c(Cl)c3)nn2[C@H]2COC[C@H]21.CC(C)(C)N=C=O.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CC[C@@H]1COC[C@@H]12.NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CN[C@@H]1COC[C@@H]12.NC(=O)c1c(I)nn2c1CC[C@@H]1COC[C@@H]12.

What is the InChIKey of (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane?

The InChIKey is JJPQVEMKNPAOTF-CZPAKLTMSA-N. The full InChI is InChI=1S/C21H24ClFN4O3.C16H15ClFN3O2.C15H14ClFN4O2.C10H12IN3O2.C5H9NO/c1-21(2,3)7-17(28)26-8-14-18(20(24)29)19(11-4-5-13(23)12(22)6-11)25-27(14)16-10-30-9-15(16)26;17-10-5-8(1-3-11(10)18)15-14(16(19)22)12-4-2-9-6-23-7-13(9)21(12)20-15;16-8-3-7(1-2-9(8)17)14-13(15(18)22)11-4-19-10-5-23-6-12(10)21(11)20-14;11-9-8(10(12)15)6-2-1-5-3-16-4-7(5)14(6)13-9;1-5(2,3)6-4-7/h4-6,15-16H,7-10H2,1-3H3,(H2,24,29);1,3,5,9,13H,2,4,6-7H2,(H2,19,22);1-3,10,12,19H,4-6H2,(H2,18,22);5,7H,1-4H2,(H2,12,15);1-3H3/t15-,16+;9-,13+;10-,12+;5-,7+;/m1111./s1.

What are the key properties of (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane?

(2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane has a molecular weight of 1539.68 g/mol, XLogP of 9.06, 8 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-(3,3-dimethylbutanoyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-(3-chloro-4-fluorophenyl)-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide;2-isocyanato-2-methylpropane is sourced from PubChem (CID 158935667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).