(4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one

C34H44FN7O3 — CID 166818954

About (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one

(4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one (PubChem CID 166818954) has the molecular formula C34H44FN7O3 and a molecular weight of 617.77 g/mol. Its IUPAC name is (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one.

Molecular Properties

• Compound Name: (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one
• PubChem CID: 166818954
• Molecular Formula: C34H44FN7O3
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.35
• IUPAC Name: (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one
• SMILES: C=C(F)C(=O)N1C[C@@H]2C(=O)N(C)c3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1cccc2c1CN(C)CC2)C4
• InChI: InChI=1S/C34H44FN7O3/c1-21-16-42-29(19-41(21)33(43)22(2)35)34(44)39(5)31-30(42)25-12-15-40(28-10-6-8-23-11-14-37(3)17-26(23)28)18-27(25)36-32(31)45-20-24-9-7-13-38(24)4/h6,8,10,21,24,29H,2,7,9,11-20H2,1,3-5H3/t21-,24+,29-/m1/s1
• InChIKey: RZHLSERVLXFNJB-ATJNGWRESA-N
• XLogP: 2.97
• TPSA: 75.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
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 (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one?

The IUPAC name of (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one (CID 166818954) is (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one.

What is the SMILES notation for (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one?

The canonical SMILES for (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one is C=C(F)C(=O)N1C[C@@H]2C(=O)N(C)c3c(OC[C@@H]4CCCN4C)nc4c(c3N2C[C@H]1C)CCN(c1cccc2c1CN(C)CC2)C4.

What is the InChIKey of (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one?

The InChIKey is RZHLSERVLXFNJB-ATJNGWRESA-N. The full InChI is InChI=1S/C34H44FN7O3/c1-21-16-42-29(19-41(21)33(43)22(2)35)34(44)39(5)31-30(42)25-12-15-40(28-10-6-8-23-11-14-37(3)17-26(23)28)18-27(25)36-32(31)45-20-24-9-7-13-38(24)4/h6,8,10,21,24,29H,2,7,9,11-20H2,1,3-5H3/t21-,24+,29-/m1/s1.

What are the key properties of (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one?

(4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one has a molecular weight of 617.77 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-5-(2-fluoroprop-2-enoyl)-4,9-dimethyl-15-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-11-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-2,5,9,12,15-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),11,13(18)-trien-8-one is sourced from PubChem (CID 166818954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).