16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

C33H32Cl3FN6O3 — CID 166056586

About 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one

16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (PubChem CID 166056586) has the molecular formula C33H32Cl3FN6O3 and a molecular weight of 686.02 g/mol. Its IUPAC name is 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

Molecular Properties

• Compound Name: 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• PubChem CID: 166056586
• Molecular Formula: C33H32Cl3FN6O3
• Molecular Weight: 686.02 g/mol
• Exact Mass: 684.16
• IUPAC Name: 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one
• SMILES: C=CC(=O)N1CC2CCOc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C33H32Cl3FN6O3/c1-6-23(44)41-14-18-8-10-46-31-30(42(18)13-17(41)5)19-11-22(36)28(24-25(37)20(34)12-21(35)26(24)38)40-32(19)43(33(31)45)29-16(4)7-9-39-27(29)15(2)3/h6-7,9,11-12,15,17-18H,1,8,10,13-14,38H2,2-5H3
• InChIKey: MTVJESHYISPVDL-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.02
LogP ≤ 5	6.94
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 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The IUPAC name of 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one (CID 166056586) is 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one.

What is the SMILES notation for 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The canonical SMILES for 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is C=CC(=O)N1CC2CCOc3c(c4cc(Cl)c(-c5c(N)c(Cl)cc(Cl)c5F)nc4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

The InChIKey is MTVJESHYISPVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl3FN6O3/c1-6-23(44)41-14-18-8-10-46-31-30(42(18)13-17(41)5)19-11-22(36)28(24-25(37)20(34)12-21(35)26(24)38)40-32(19)43(33(31)45)29-16(4)7-9-39-27(29)15(2)3/h6-7,9,11-12,15,17-18H,1,8,10,13-14,38H2,2-5H3.

What are the key properties of 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one?

16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one has a molecular weight of 686.02 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-amino-3,5-dichloro-6-fluorophenyl)-17-chloro-4-methyl-13-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-10-oxa-2,5,13,15-tetrazatetracyclo[9.8.0.02,7.014,19]nonadeca-1(11),14,16,18-tetraen-12-one is sourced from PubChem (CID 166056586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).