1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate

C50H63F2N3O11 — CID 90342859

About 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate (PubChem CID 90342859) has the molecular formula C50H63F2N3O11 and a molecular weight of 920.06 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate.

Molecular Properties

• Compound Name: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate
• PubChem CID: 90342859
• Molecular Formula: C50H63F2N3O11
• Molecular Weight: 920.06 g/mol
• Exact Mass: 919.44
• IUPAC Name: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate
• SMILES: CCCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12F.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
• InChI: InChI=1S/C33H45FO8.C17H18FN3O3/c1-7-10-11-29(39)41-26-18-31(6)24(23-13-12-21-17-22(35)14-15-30(21,5)32(23,26)34)16-20(4)33(31,42-28(38)9-3)25(36)19-40-27(37)8-2;18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h14-15,17,20,23-24,26H,7-13,16,18-19H2,1-6H3;7-10,19H,1-6H2,(H,23,24)/t20-,23-,24-,26-,30-,31-,32?,33-;/m0./s1
• InChIKey: JSQNYPJJYPAUGQ-NPAARHFVSA-N
• XLogP: 7.14
• TPSA: 187.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.06
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate?

The IUPAC name of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate (CID 90342859) is 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate.

What is the SMILES notation for 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate?

The canonical SMILES for 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate is CCCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H](C)[C@]2(OC(=O)CC)C(=O)COC(=O)CC)[C@@H]2CCC3=CC(=O)C=C[C@]3(C)C12F.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O.

What is the InChIKey of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate?

The InChIKey is JSQNYPJJYPAUGQ-NPAARHFVSA-N. The full InChI is InChI=1S/C33H45FO8.C17H18FN3O3/c1-7-10-11-29(39)41-26-18-31(6)24(23-13-12-21-17-22(35)14-15-30(21,5)32(23,26)34)16-20(4)33(31,42-28(38)9-3)25(36)19-40-27(37)8-2;18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h14-15,17,20,23-24,26H,7-13,16,18-19H2,1-6H3;7-10,19H,1-6H2,(H,23,24)/t20-,23-,24-,26-,30-,31-,32?,33-;/m0./s1.

What are the key properties of 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate?

1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate has a molecular weight of 920.06 g/mol, XLogP of 7.14, 13 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid;[(8S,10S,11S,13S,14S,16S,17R)-9-fluoro-10,13,16-trimethyl-3-oxo-17-propanoyloxy-17-(2-propanoyloxyacetyl)-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-11-yl] pentanoate is sourced from PubChem (CID 90342859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).