14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C37H39F3N6O3 — CID 166055839

About 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 166055839) has the molecular formula C37H39F3N6O3 and a molecular weight of 672.75 g/mol. Its IUPAC name is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 166055839
• Molecular Formula: C37H39F3N6O3
• Molecular Weight: 672.75 g/mol
• Exact Mass: 672.30
• IUPAC Name: 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CN(C3CN(C)C3)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C37H39F3N6O3/c1-7-28(48)43-17-23-18-45(22-15-42(6)16-22)36-35(44(23)14-21(43)5)24-13-26(39)30(29-25(38)9-8-10-27(29)47)31(40)34(24)46(37(36)49)33-20(4)11-12-41-32(33)19(2)3/h7-13,19,21-23,47H,1,14-18H2,2-6H3
• InChIKey: FVIJBAJXQXQVSB-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.75
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 166055839) is 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CN(C3CN(C)C3)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is FVIJBAJXQXQVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N6O3/c1-7-28(48)43-17-23-18-45(22-15-42(6)16-22)36-35(44(23)14-21(43)5)24-13-26(39)30(29-25(38)9-8-10-27(29)47)31(40)34(24)46(37(36)49)33-20(4)11-12-41-32(33)19(2)3/h7-13,19,21-23,47H,1,14-18H2,2-6H3.

What are the key properties of 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 672.75 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 166055839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).