17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one

C28H27F2N7O3 — CID 59441845

About 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one

17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one (PubChem CID 59441845) has the molecular formula C28H27F2N7O3 and a molecular weight of 547.57 g/mol. Its IUPAC name is 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one.

Molecular Properties

• Compound Name: 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
• PubChem CID: 59441845
• Molecular Formula: C28H27F2N7O3
• Molecular Weight: 547.57 g/mol
• Exact Mass: 547.21
• IUPAC Name: 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
• SMILES: COc1cc2c(cc1Nc1nc3c(ccn3C)c3nc4ccc(F)c(F)c4c(=O)n13)N(C(=O)CN(C)C)CCC2
• InChI: InChI=1S/C28H27F2N7O3/c1-34(2)14-22(38)36-10-5-6-15-12-21(40-4)19(13-20(15)36)32-28-33-25-16(9-11-35(25)3)26-31-18-8-7-17(29)24(30)23(18)27(39)37(26)28/h7-9,11-13H,5-6,10,14H2,1-4H3,(H,32,33)
• InChIKey: RJXPFESBBSGHBH-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 97.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.57
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one?

The IUPAC name of 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one (CID 59441845) is 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one.

What is the SMILES notation for 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one?

The canonical SMILES for 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one is COc1cc2c(cc1Nc1nc3c(ccn3C)c3nc4ccc(F)c(F)c4c(=O)n13)N(C(=O)CN(C)C)CCC2.

What is the InChIKey of 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one?

The InChIKey is RJXPFESBBSGHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N7O3/c1-34(2)14-22(38)36-10-5-6-15-12-21(40-4)19(13-20(15)36)32-28-33-25-16(9-11-35(25)3)26-31-18-8-7-17(29)24(30)23(18)27(39)37(26)28/h7-9,11-13H,5-6,10,14H2,1-4H3,(H,32,33).

What are the key properties of 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one?

17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one has a molecular weight of 547.57 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[[1-[2-(dimethylamino)acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-4,5-difluoro-14-methyl-1,9,14,16-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one is sourced from PubChem (CID 59441845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).