[3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

C57H52FN5O12 — CID 169450202

IUPAC[3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(OC(=O)OCc3cc(C)cc(COC(=O)c4cn(CC)c5cc(N6CCNCC6)c(F)cc5c4=O)c3OCc3ccc([N+](=O)[O-])cc3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C57H52FN5O12/c1-5-60(6-2)39-16-18-45-50(26-39)74-51-27-40(17-19-46(51)57(45)44-11-9-8-10-41(44)55(66)75-57)73-56(67)72-33-37-25-34(4)24-36(53(37)70-31-35-12-14-38(15-13-35)63(68)69)32-71-54(65)43-30-61(7-3)48-29-49(62-22-20-59-21-23-62)47(58)28-42(48)52(43)64/h8-19,24-30,59H,5-7,20-23,31-33H2,1-4H3
InChIKeyQZPJRFFBKTUXIZ-UHFFFAOYSA-N
MW1018.06 g/mol
LogP9.85
Rot. Bonds15

About [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate

[3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (PubChem CID 169450202) has the molecular formula C57H52FN5O12 and a molecular weight of 1018.06 g/mol. Its IUPAC name is [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.

Molecular Properties

Compound Name[3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
PubChem CID169450202
Molecular FormulaC57H52FN5O12
Molecular Weight1018.06 g/mol
Exact Mass1017.36
IUPAC Name[3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(OC(=O)OCc3cc(C)cc(COC(=O)c4cn(CC)c5cc(N6CCNCC6)c(F)cc5c4=O)c3OCc3ccc([N+](=O)[O-])cc3)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C57H52FN5O12/c1-5-60(6-2)39-16-18-45-50(26-39)74-51-27-40(17-19-46(51)57(45)44-11-9-8-10-41(44)55(66)75-57)73-56(67)72-33-37-25-34(4)24-36(53(37)70-31-35-12-14-38(15-13-35)63(68)69)32-71-54(65)43-30-61(7-3)48-29-49(62-22-20-59-21-23-62)47(58)28-42(48)52(43)64/h8-19,24-30,59H,5-7,20-23,31-33H2,1-4H3
InChIKeyQZPJRFFBKTUXIZ-UHFFFAOYSA-N
XLogP9.85
TPSA190.24 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.06
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The IUPAC name of [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate (CID 169450202) is [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate.
What is the SMILES notation for [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The canonical SMILES for [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is CCN(CC)c1ccc2c(c1)Oc1cc(OC(=O)OCc3cc(C)cc(COC(=O)c4cn(CC)c5cc(N6CCNCC6)c(F)cc5c4=O)c3OCc3ccc([N+](=O)[O-])cc3)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
The InChIKey is QZPJRFFBKTUXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H52FN5O12/c1-5-60(6-2)39-16-18-45-50(26-39)74-51-27-40(17-19-46(51)57(45)44-11-9-8-10-41(44)55(66)75-57)73-56(67)72-33-37-25-34(4)24-36(53(37)70-31-35-12-14-38(15-13-35)63(68)69)32-71-54(65)43-30-61(7-3)48-29-49(62-22-20-59-21-23-62)47(58)28-42(48)52(43)64/h8-19,24-30,59H,5-7,20-23,31-33H2,1-4H3.
What are the key properties of [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate?
[3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate has a molecular weight of 1018.06 g/mol, XLogP of 9.85, 15 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyloxymethyl]-5-methyl-2-[(4-nitrophenyl)methoxy]phenyl]methyl 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylate is sourced from PubChem (CID 169450202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).