(7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

C34H36ClFN6O4 — CID 164839872

About (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one

(7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (PubChem CID 164839872) has the molecular formula C34H36ClFN6O4 and a molecular weight of 647.15 g/mol. Its IUPAC name is (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

Molecular Properties

• Compound Name: (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• PubChem CID: 164839872
• Molecular Formula: C34H36ClFN6O4
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.25
• IUPAC Name: (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one
• SMILES: C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)cc(CN(C)C)cc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@H]2C1
• InChI: InChI=1S/C34H36ClFN6O4/c1-7-25(44)40-11-12-41-21(16-40)17-46-31-27-32(41)38-34(45)42(30-19(4)13-20(15-39(5)6)14-22(30)18(2)3)33(27)37-29(28(31)35)26-23(36)9-8-10-24(26)43/h7-10,13-14,18,21,43H,1,11-12,15-17H2,2-6H3/t21-/m1/s1
• InChIKey: VRVHWFDREUBSLX-OAQYLSRUSA-N
• XLogP: 5.03
• TPSA: 104.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The IUPAC name of (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one (CID 164839872) is (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one.

What is the SMILES notation for (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The canonical SMILES for (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)cc(CN(C)C)cc4C(C)C)c4nc(-c5c(O)cccc5F)c(Cl)c(c34)OC[C@H]2C1.

What is the InChIKey of (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

The InChIKey is VRVHWFDREUBSLX-OAQYLSRUSA-N. The full InChI is InChI=1S/C34H36ClFN6O4/c1-7-25(44)40-11-12-41-21(16-40)17-46-31-27-32(41)38-34(45)42(30-19(4)13-20(15-39(5)6)14-22(30)18(2)3)33(27)37-29(28(31)35)26-23(36)9-8-10-24(26)43/h7-10,13-14,18,21,43H,1,11-12,15-17H2,2-6H3/t21-/m1/s1.

What are the key properties of (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one?

(7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one has a molecular weight of 647.15 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-11-chloro-15-[4-[(dimethylamino)methyl]-2-methyl-6-propan-2-ylphenyl]-12-(2-fluoro-6-hydroxyphenyl)-5-prop-2-enoyl-9-oxa-2,5,13,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13-tetraen-16-one is sourced from PubChem (CID 164839872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).