(7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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

C62H60Cl2F2N12O8 — CID 167671318

About (7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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 167671318) has the molecular formula C62H60Cl2F2N12O8 and a molecular weight of 1210.14 g/mol. Its IUPAC name is (7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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: 167671318
• Molecular Formula: C62H60Cl2F2N12O8
• Molecular Weight: 1210.14 g/mol
• Exact Mass: 1208.40
• IUPAC Name: (7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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(=O)n(C)c4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)cc(=O)n(C)c4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1
• InChI: InChI=1S/2C31H30ClFN6O4/c2*1-6-21(40)37-11-12-38-18(14-37)15-43-28-23-29(38)35-31(42)39(27-17(4)13-22(41)36(5)26(27)16(2)3)30(23)34-25(24(28)32)19-9-7-8-10-20(19)33/h2*6-10,13,16,18H,1,11-12,14-15H2,2-5H3/t2*18-/m11/s1
• InChIKey: UDQKMAOLLWPCQW-BJRQBULFSA-N
• XLogP: 7.93
• TPSA: 205.12 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.14
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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 167671318) is (7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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(=O)n(C)c4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.C=CC(=O)N1CCN2c3nc(=O)n(-c4c(C)cc(=O)n(C)c4C(C)C)c4nc(-c5ccccc5F)c(Cl)c(c34)OC[C@H]2C1.

What is the InChIKey of (7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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 UDQKMAOLLWPCQW-BJRQBULFSA-N. The full InChI is InChI=1S/2C31H30ClFN6O4/c2*1-6-21(40)37-11-12-38-18(14-37)15-43-28-23-29(38)35-31(42)39(27-17(4)13-22(41)36(5)26(27)16(2)3)30(23)34-25(24(28)32)19-9-7-8-10-20(19)33/h2*6-10,13,16,18H,1,11-12,14-15H2,2-5H3/t2*18-/m11/s1.

What are the key properties of (7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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 1210.14 g/mol, XLogP of 7.93, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-11-chloro-15-(1,4-dimethyl-6-oxo-2-propan-2-yl-3-pyridinyl)-12-(2-fluorophenyl)-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 167671318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).