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

C67H66Cl3F3IN15O9 — CID 160735498

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

(2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide (PubChem CID 160735498) has the molecular formula C67H66Cl3F3IN15O9 and a molecular weight of 1515.62 g/mol. Its IUPAC name is (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide.

Molecular Properties

• Compound Name: (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
• PubChem CID: 160735498
• Molecular Formula: C67H66Cl3F3IN15O9
• Molecular Weight: 1515.62 g/mol
• Exact Mass: 1513.32
• IUPAC Name: (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide
• SMILES: CC.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.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3[C@H]3COC[C@H]32)cc1
• InChI: InChI=1S/C24H19ClFN5O3.C16H15ClFN3O2.C15H14ClFN4O2.C10H12IN3O2.C2H6/c1-28-15-5-2-13(3-6-15)8-21(32)30-10-18-22(24(27)33)23(14-4-7-17(26)16(25)9-14)29-31(18)20-12-34-11-19(20)30;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;1-2/h2-7,9,19-20H,8,10-12H2,(H2,27,33);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);1-2H3/t19-,20+;9-,13+;10-,12+;5-,7+;/m1111./s1
• InChIKey: RUWVIOAIROTTHE-JXQRBJMGSA-N
• XLogP: 9.32
• TPSA: 317.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.62
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide (CID 160735498) is (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide.

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

The canonical SMILES for (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide is CC.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.[C-]#[N+]c1ccc(CC(=O)N2Cc3c(C(N)=O)c(-c4ccc(F)c(Cl)c4)nn3[C@H]3COC[C@H]32)cc1.

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

The InChIKey is RUWVIOAIROTTHE-JXQRBJMGSA-N. The full InChI is InChI=1S/C24H19ClFN5O3.C16H15ClFN3O2.C15H14ClFN4O2.C10H12IN3O2.C2H6/c1-28-15-5-2-13(3-6-15)8-21(32)30-10-18-22(24(27)33)23(14-4-7-17(26)16(25)9-14)29-31(18)20-12-34-11-19(20)30;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;1-2/h2-7,9,19-20H,8,10-12H2,(H2,27,33);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);1-2H3/t19-,20+;9-,13+;10-,12+;5-,7+;/m1111./s1.

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

(2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide has a molecular weight of 1515.62 g/mol, XLogP of 9.32, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-11-(3-chloro-4-fluorophenyl)-7-[2-(4-isocyanophenyl)acetyl]-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;ethane;(2R,6S)-11-iodo-4-oxa-1,12-diazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxamide is sourced from PubChem (CID 160735498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).