4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

C33H31ClF2N4O3 — CID 166055760

About 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one

4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (PubChem CID 166055760) has the molecular formula C33H31ClF2N4O3 and a molecular weight of 605.09 g/mol. Its IUPAC name is 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

Molecular Properties

• Compound Name: 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
• PubChem CID: 166055760
• Molecular Formula: C33H31ClF2N4O3
• Molecular Weight: 605.09 g/mol
• Exact Mass: 604.21
• IUPAC Name: 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one
• SMILES: C=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C33H31ClF2N4O3/c1-6-25(42)38-15-19-12-21-31(39(19)14-18(38)5)20-13-22(34)26(27-23(35)8-7-9-24(27)41)28(36)32(20)40(33(21)43)30-17(4)10-11-37-29(30)16(2)3/h6-11,13,16,18-19,41H,1,12,14-15H2,2-5H3
• InChIKey: DRGODPGAYZUMTF-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.09
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The IUPAC name of 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one (CID 166055760) is 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one.

What is the SMILES notation for 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The canonical SMILES for 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is C=CC(=O)N1CC2Cc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

The InChIKey is DRGODPGAYZUMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF2N4O3/c1-6-25(42)38-15-19-12-21-31(39(19)14-18(38)5)20-13-22(34)26(27-23(35)8-7-9-24(27)41)28(36)32(20)40(33(21)43)30-17(4)10-11-37-29(30)16(2)3/h6-11,13,16,18-19,41H,1,12,14-15H2,2-5H3.

What are the key properties of 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one?

4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one has a molecular weight of 605.09 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-6-fluoro-5-(2-fluoro-6-hydroxyphenyl)-15-methyl-8-(4-methyl-2-propan-2-yl-3-pyridinyl)-14-prop-2-enoyl-8,14,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6-tetraen-9-one is sourced from PubChem (CID 166055760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).