2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile

C26H20Cl2F4N6O3 — CID 166036501

About 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile

2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile (PubChem CID 166036501) has the molecular formula C26H20Cl2F4N6O3 and a molecular weight of 611.38 g/mol. Its IUPAC name is 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile
• PubChem CID: 166036501
• Molecular Formula: C26H20Cl2F4N6O3
• Molecular Weight: 611.38 g/mol
• Exact Mass: 610.09
• IUPAC Name: 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile
• SMILES: C=CC(=O)N1CC2CCOc3cnc4c(=O)n(-c5c(N)c(Cl)cc(Cl)c5F)c(C(F)(F)F)cc4c3N2CC1CC#N
• InChI: InChI=1S/C26H20Cl2F4N6O3/c1-2-19(39)36-10-13-4-6-41-17-9-35-22-14(23(17)37(13)11-12(36)3-5-33)7-18(26(30,31)32)38(25(22)40)24-20(29)15(27)8-16(28)21(24)34/h2,7-9,12-13H,1,3-4,6,10-11,34H2
• InChIKey: LRDGNWMJLOTPHM-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 117.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.38
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile?

The IUPAC name of 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile (CID 166036501) is 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile.

What is the SMILES notation for 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile?

The canonical SMILES for 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile is C=CC(=O)N1CC2CCOc3cnc4c(=O)n(-c5c(N)c(Cl)cc(Cl)c5F)c(C(F)(F)F)cc4c3N2CC1CC#N.

What is the InChIKey of 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile?

The InChIKey is LRDGNWMJLOTPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2F4N6O3/c1-2-19(39)36-10-13-4-6-41-17-9-35-22-14(23(17)37(13)11-12(36)3-5-33)7-18(26(30,31)32)38(25(22)40)24-20(29)15(27)8-16(28)21(24)34/h2,7-9,12-13H,1,3-4,6,10-11,34H2.

What are the key properties of 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile?

2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile has a molecular weight of 611.38 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[16-(2-amino-3,5-dichloro-6-fluorophenyl)-15-oxo-5-prop-2-enoyl-17-(trifluoromethyl)-10-oxa-2,5,13,16-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(19),11,13,17-tetraen-4-yl]acetonitrile is sourced from PubChem (CID 166036501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).