ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

C23H21FN4O6 — CID 134346936

IUPACethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C23H21FN4O6/c1-3-33-23(30)15-12-27-17-5-4-13(28(31)32)10-18(17)34-22-19(27)14(21(15)29)11-16(24)20(22)26-8-6-25(2)7-9-26/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeySNWYZRZFYNBNNP-UHFFFAOYSA-N
MW468.44 g/mol
LogP3.07
Rot. Bonds4

About ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate

ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate (PubChem CID 134346936) has the molecular formula C23H21FN4O6 and a molecular weight of 468.44 g/mol. Its IUPAC name is ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate.

Molecular Properties

Compound Nameethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
PubChem CID134346936
Molecular FormulaC23H21FN4O6
Molecular Weight468.44 g/mol
Exact Mass468.14
IUPAC Nameethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2
InChIInChI=1S/C23H21FN4O6/c1-3-33-23(30)15-12-27-17-5-4-13(28(31)32)10-18(17)34-22-19(27)14(21(15)29)11-16(24)20(22)26-8-6-25(2)7-9-26/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeySNWYZRZFYNBNNP-UHFFFAOYSA-N
XLogP3.07
TPSA107.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The IUPAC name of ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate (CID 134346936) is ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate.
What is the SMILES notation for ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The canonical SMILES for ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate is CCOC(=O)c1cn2c3c(c(N4CCN(C)CC4)c(F)cc3c1=O)Oc1cc([N+](=O)[O-])ccc1-2.
What is the InChIKey of ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
The InChIKey is SNWYZRZFYNBNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O6/c1-3-33-23(30)15-12-27-17-5-4-13(28(31)32)10-18(17)34-22-19(27)14(21(15)29)11-16(24)20(22)26-8-6-25(2)7-9-26/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate?
ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate has a molecular weight of 468.44 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-fluoro-10-(4-methylpiperazin-1-yl)-5-nitro-14-oxo-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate is sourced from PubChem (CID 134346936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).