11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide

C39H37FN8O4 — CID 11227814

IUPAC11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide
SMILESCN(CCc1ccccn1)C(=O)c1ccc2c(c1)Oc1c(NCCCn3ccnc3)c(F)cc3c(=O)c(C(=O)N(C)CCc4ccccn4)cn-2c13
InChIInChI=1S/C39H37FN8O4/c1-45(19-12-27-8-3-5-14-42-27)38(50)26-10-11-32-33(22-26)52-37-34(44-16-7-18-47-21-17-41-25-47)31(40)23-29-35(37)48(32)24-30(36(29)49)39(51)46(2)20-13-28-9-4-6-15-43-28/h3-6,8-11,14-15,17,21-25,44H,7,12-13,16,18-20H2,1-2H3
InChIKeyHRZVKRMAGPUREY-UHFFFAOYSA-N
MW700.78 g/mol
LogP5.35
Rot. Bonds13

About 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide

11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide (PubChem CID 11227814) has the molecular formula C39H37FN8O4 and a molecular weight of 700.78 g/mol. Its IUPAC name is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide.

Molecular Properties

Compound Name11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide
PubChem CID11227814
Molecular FormulaC39H37FN8O4
Molecular Weight700.78 g/mol
Exact Mass700.29
IUPAC Name11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide
SMILESCN(CCc1ccccn1)C(=O)c1ccc2c(c1)Oc1c(NCCCn3ccnc3)c(F)cc3c(=O)c(C(=O)N(C)CCc4ccccn4)cn-2c13
InChIInChI=1S/C39H37FN8O4/c1-45(19-12-27-8-3-5-14-42-27)38(50)26-10-11-32-33(22-26)52-37-34(44-16-7-18-47-21-17-41-25-47)31(40)23-29-35(37)48(32)24-30(36(29)49)39(51)46(2)20-13-28-9-4-6-15-43-28/h3-6,8-11,14-15,17,21-25,44H,7,12-13,16,18-20H2,1-2H3
InChIKeyHRZVKRMAGPUREY-UHFFFAOYSA-N
XLogP5.35
TPSA127.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.78
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide?
The IUPAC name of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide (CID 11227814) is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide.
What is the SMILES notation for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide?
The canonical SMILES for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide is CN(CCc1ccccn1)C(=O)c1ccc2c(c1)Oc1c(NCCCn3ccnc3)c(F)cc3c(=O)c(C(=O)N(C)CCc4ccccn4)cn-2c13.
What is the InChIKey of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide?
The InChIKey is HRZVKRMAGPUREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN8O4/c1-45(19-12-27-8-3-5-14-42-27)38(50)26-10-11-32-33(22-26)52-37-34(44-16-7-18-47-21-17-41-25-47)31(40)23-29-35(37)48(32)24-30(36(29)49)39(51)46(2)20-13-28-9-4-6-15-43-28/h3-6,8-11,14-15,17,21-25,44H,7,12-13,16,18-20H2,1-2H3.
What are the key properties of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide?
11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide has a molecular weight of 700.78 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-N,15-N-dimethyl-14-oxo-5-N,15-N-bis(2-pyridin-2-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-5,15-dicarboxamide is sourced from PubChem (CID 11227814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).