tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite

C100H96Cl3F7N12O12S — CID 167654607

About tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite

tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite (PubChem CID 167654607) has the molecular formula C100H96Cl3F7N12O12S and a molecular weight of 1929.35 g/mol. Its IUPAC name is tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite.

Molecular Properties

• Compound Name: tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite
• PubChem CID: 167654607
• Molecular Formula: C100H96Cl3F7N12O12S
• Molecular Weight: 1929.35 g/mol
• Exact Mass: 1926.59
• IUPAC Name: tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite
• SMILES: C=CC(=O)N1C[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.CSF
• InChI: InChI=1S/3C33H31ClF2N4O4.CH3FS/c3*1-6-24(42)38-14-19-15-44-32-31(39(19)13-18(38)5)20-12-21(34)25(26-22(35)8-7-9-23(26)41)27(36)30(20)40(33(32)43)29-17(4)10-11-37-28(29)16(2)3;1-3-2/h3*6-12,16,18-19,41H,1,13-15H2,2-5H3;1H3/t3*18-,19-;/m111./s1
• InChIKey: RBMPCWFNICUPHV-DHXFGBMRSA-N
• XLogP: 19.55
• TPSA: 263.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.35
LogP ≤ 5	19.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite?

The IUPAC name of tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite (CID 167654607) is tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite.

What is the SMILES notation for tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite?

The canonical SMILES for tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite is C=CC(=O)N1C[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.C=CC(=O)N1C[C@@H]2COc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)ccnc4C(C)C)c3=O)N2C[C@H]1C.CSF.

What is the InChIKey of tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite?

The InChIKey is RBMPCWFNICUPHV-DHXFGBMRSA-N. The full InChI is InChI=1S/3C33H31ClF2N4O4.CH3FS/c3*1-6-24(42)38-14-19-15-44-32-31(39(19)13-18(38)5)20-12-21(34)25(26-22(35)8-7-9-23(26)41)27(36)30(20)40(33(32)43)29-17(4)10-11-37-28(29)16(2)3;1-3-2/h3*6-12,16,18-19,41H,1,13-15H2,2-5H3;1H3/t3*18-,19-;/m111./s1.

What are the key properties of tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite?

tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite has a molecular weight of 1929.35 g/mol, XLogP of 19.55, 12 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris((4R,7R)-16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-oxa-2,5,12-triazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one);methyl thiohypofluorite is sourced from PubChem (CID 167654607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).