(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate

C75H67Cl4F5N12O14 — CID 175889168

About (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate

(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate (PubChem CID 175889168) has the molecular formula C75H67Cl4F5N12O14 and a molecular weight of 1597.23 g/mol. Its IUPAC name is (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate
• PubChem CID: 175889168
• Molecular Formula: C75H67Cl4F5N12O14
• Molecular Weight: 1597.23 g/mol
• Exact Mass: 1594.36
• IUPAC Name: (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate
• SMILES: COC(=O)c1cc(NC(=O)N2[C@H]3CC[C@@H]2c2c[nH]c(=O)cc2C3)c(F)cc1Cl.COC(=O)c1cc(NC(=O)N2[C@H]3CC[C@@H]2c2c[nH]c(=O)cc2C3)ccc1Cl.COC(=O)c1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2c[nH]c(=O)cc2C3)cc1Cl.O=C(Nc1cc(C(F)(F)F)c(Cl)cc1F)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2
• InChI: InChI=1S/C19H17ClFN3O4.2C19H18ClN3O4.C18H14ClF4N3O2/c1-28-18(26)11-6-15(14(21)7-13(11)20)23-19(27)24-10-2-3-16(24)12-8-22-17(25)5-9(12)4-10;1-27-18(25)13-8-11(2-4-15(13)20)22-19(26)23-12-3-5-16(23)14-9-21-17(24)7-10(14)6-12;1-27-18(25)13-4-2-11(8-15(13)20)22-19(26)23-12-3-5-16(23)14-9-21-17(24)7-10(14)6-12;19-12-6-13(20)14(5-11(12)18(21,22)23)25-17(28)26-9-1-2-15(26)10-7-24-16(27)4-8(10)3-9/h5-8,10,16H,2-4H2,1H3,(H,22,25)(H,23,27);2*2,4,7-9,12,16H,3,5-6H2,1H3,(H,21,24)(H,22,26);4-7,9,15H,1-3H2,(H,24,27)(H,25,28)/t10-,16+;2*12-,16+;9-,15+/m0000/s1
• InChIKey: SCFQBRFKILNWML-GGNNIHOFSA-N
• XLogP: 13.94
• TPSA: 339.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1597.23
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate?

The IUPAC name of (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate (CID 175889168) is (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate.

What is the SMILES notation for (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate?

The canonical SMILES for (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate is COC(=O)c1cc(NC(=O)N2[C@H]3CC[C@@H]2c2c[nH]c(=O)cc2C3)c(F)cc1Cl.COC(=O)c1cc(NC(=O)N2[C@H]3CC[C@@H]2c2c[nH]c(=O)cc2C3)ccc1Cl.COC(=O)c1ccc(NC(=O)N2[C@H]3CC[C@@H]2c2c[nH]c(=O)cc2C3)cc1Cl.O=C(Nc1cc(C(F)(F)F)c(Cl)cc1F)N1[C@H]2CC[C@@H]1c1c[nH]c(=O)cc1C2.

What is the InChIKey of (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate?

The InChIKey is SCFQBRFKILNWML-GGNNIHOFSA-N. The full InChI is InChI=1S/C19H17ClFN3O4.2C19H18ClN3O4.C18H14ClF4N3O2/c1-28-18(26)11-6-15(14(21)7-13(11)20)23-19(27)24-10-2-3-16(24)12-8-22-17(25)5-9(12)4-10;1-27-18(25)13-8-11(2-4-15(13)20)22-19(26)23-12-3-5-16(23)14-9-21-17(24)7-10(14)6-12;1-27-18(25)13-4-2-11(8-15(13)20)22-19(26)23-12-3-5-16(23)14-9-21-17(24)7-10(14)6-12;19-12-6-13(20)14(5-11(12)18(21,22)23)25-17(28)26-9-1-2-15(26)10-7-24-16(27)4-8(10)3-9/h5-8,10,16H,2-4H2,1H3,(H,22,25)(H,23,27);2*2,4,7-9,12,16H,3,5-6H2,1H3,(H,21,24)(H,22,26);4-7,9,15H,1-3H2,(H,24,27)(H,25,28)/t10-,16+;2*12-,16+;9-,15+/m0000/s1.

What are the key properties of (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate?

(1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate has a molecular weight of 1597.23 g/mol, XLogP of 13.94, 7 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-N-[4-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carboxamide;methyl 2-chloro-4-fluoro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-4-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate;methyl 2-chloro-5-[[(1R,9S)-5-oxo-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,6-diene-12-carbonyl]amino]benzoate is sourced from PubChem (CID 175889168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).