(2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

C35H36F2N8O4 — CID 45110426

About (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one

(2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (PubChem CID 45110426) has the molecular formula C35H36F2N8O4 and a molecular weight of 670.72 g/mol. Its IUPAC name is (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

Molecular Properties

• Compound Name: (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• PubChem CID: 45110426
• Molecular Formula: C35H36F2N8O4
• Molecular Weight: 670.72 g/mol
• Exact Mass: 670.28
• IUPAC Name: (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one
• SMILES: C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nnc(-c5cn(C6CC6)c6cc(N7CCNCC7)c(F)cc6c5=O)o4)cn1c23
• InChI: InChI=1S/C35H36F2N8O4/c1-19-18-48-33-29-22(14-26(37)30(33)43-11-9-41(2)10-12-43)32(47)23(16-44(19)29)34-39-40-35(49-34)24-17-45(20-3-4-20)27-15-28(42-7-5-38-6-8-42)25(36)13-21(27)31(24)46/h13-17,19-20,38H,3-12,18H2,1-2H3/t19-/m1/s1
• InChIKey: WOHQKWQYDPTTNX-LJQANCHMSA-N
• XLogP: 3.76
• TPSA: 113.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.72
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The IUPAC name of (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one (CID 45110426) is (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one.

What is the SMILES notation for (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The canonical SMILES for (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is C[C@@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nnc(-c5cn(C6CC6)c6cc(N7CCNCC7)c(F)cc6c5=O)o4)cn1c23.

What is the InChIKey of (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

The InChIKey is WOHQKWQYDPTTNX-LJQANCHMSA-N. The full InChI is InChI=1S/C35H36F2N8O4/c1-19-18-48-33-29-22(14-26(37)30(33)43-11-9-41(2)10-12-43)32(47)23(16-44(19)29)34-39-40-35(49-34)24-17-45(20-3-4-20)27-15-28(42-7-5-38-6-8-42)25(36)13-21(27)31(24)46/h13-17,19-20,38H,3-12,18H2,1-2H3/t19-/m1/s1.

What are the key properties of (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one?

(2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one has a molecular weight of 670.72 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-11-[5-(1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl)-1,3,4-oxadiazol-2-yl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraen-10-one is sourced from PubChem (CID 45110426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).