4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate

C50H62FN3O14 — CID 123263666

About 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate

4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate (PubChem CID 123263666) has the molecular formula C50H62FN3O14 and a molecular weight of 948.05 g/mol. Its IUPAC name is 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate
• PubChem CID: 123263666
• Molecular Formula: C50H62FN3O14
• Molecular Weight: 948.05 g/mol
• Exact Mass: 947.42
• IUPAC Name: 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate
• SMILES: COc1c(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCOC(=O)CCC(=O)OCC(=O)C3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cn(C3CC3)c12
• InChI: InChI=1S/C50H62FN3O14/c1-27-23-52(18-19-53(27)46(62)68-47(2,3)4)42-35(51)21-32-41(44(42)64-7)54(29-9-10-29)24-33(43(32)60)45(61)67-26-66-39(59)13-12-38(58)65-25-37(57)50(63)17-15-34-31-11-8-28-20-30(55)14-16-48(28,5)40(31)36(56)22-49(34,50)6/h14,16,20-21,24,27,29,31,34,36,40,56,63H,8-13,15,17-19,22-23,25-26H2,1-7H3
• InChIKey: ROEKHNVNPVOCMO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 217.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.05
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate?

The IUPAC name of 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate (CID 123263666) is 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate.

What is the SMILES notation for 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate?

The canonical SMILES for 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate is COc1c(N2CCN(C(=O)OC(C)(C)C)C(C)C2)c(F)cc2c(=O)c(C(=O)OCOC(=O)CCC(=O)OCC(=O)C3(O)CCC4C5CCC6=CC(=O)C=CC6(C)C5C(O)CC43C)cn(C3CC3)c12.

What is the InChIKey of 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate?

The InChIKey is ROEKHNVNPVOCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62FN3O14/c1-27-23-52(18-19-53(27)46(62)68-47(2,3)4)42-35(51)21-32-41(44(42)64-7)54(29-9-10-29)24-33(43(32)60)45(61)67-26-66-39(59)13-12-38(58)65-25-37(57)50(63)17-15-34-31-11-8-28-20-30(55)14-16-48(28,5)40(31)36(56)22-49(34,50)6/h14,16,20-21,24,27,29,31,34,36,40,56,63H,8-13,15,17-19,22-23,25-26H2,1-7H3.

What are the key properties of 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate?

4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate has a molecular weight of 948.05 g/mol, XLogP of 5.49, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[[1-cyclopropyl-6-fluoro-8-methoxy-7-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carbonyl]oxymethyl] 1-O-[2-(11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] butanedioate is sourced from PubChem (CID 123263666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).