11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

C39H33FN6O4 — CID 58744743

IUPAC11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(NCCCn6ccnc6)c(F)cc5c3=O)Oc3ccc(-c5ccccc5)cc3-4)c2c1
InChIInChI=1S/C39H33FN6O4/c1-49-27-9-10-32-28(19-27)26(21-44-32)12-14-43-39(48)30-22-46-33-18-25(24-6-3-2-4-7-24)8-11-34(33)50-38-35(31(40)20-29(36(38)46)37(30)47)42-13-5-16-45-17-15-41-23-45/h2-4,6-11,15,17-23,42,44H,5,12-14,16H2,1H3,(H,43,48)
InChIKeyBPURFYCYHMCEJJ-UHFFFAOYSA-N
MW668.73 g/mol
LogP7.06
Rot. Bonds11

About 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide

11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide (PubChem CID 58744743) has the molecular formula C39H33FN6O4 and a molecular weight of 668.73 g/mol. Its IUPAC name is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide.

Molecular Properties

Compound Name11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
PubChem CID58744743
Molecular FormulaC39H33FN6O4
Molecular Weight668.73 g/mol
Exact Mass668.25
IUPAC Name11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(NCCCn6ccnc6)c(F)cc5c3=O)Oc3ccc(-c5ccccc5)cc3-4)c2c1
InChIInChI=1S/C39H33FN6O4/c1-49-27-9-10-32-28(19-27)26(21-44-32)12-14-43-39(48)30-22-46-33-18-25(24-6-3-2-4-7-24)8-11-34(33)50-38-35(31(40)20-29(36(38)46)37(30)47)42-13-5-16-45-17-15-41-23-45/h2-4,6-11,15,17-23,42,44H,5,12-14,16H2,1H3,(H,43,48)
InChIKeyBPURFYCYHMCEJJ-UHFFFAOYSA-N
XLogP7.06
TPSA115.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.73
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?
The IUPAC name of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide (CID 58744743) is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide.
What is the SMILES notation for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?
The canonical SMILES for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide is COc1ccc2[nH]cc(CCNC(=O)c3cn4c5c(c(NCCCn6ccnc6)c(F)cc5c3=O)Oc3ccc(-c5ccccc5)cc3-4)c2c1.
What is the InChIKey of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?
The InChIKey is BPURFYCYHMCEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33FN6O4/c1-49-27-9-10-32-28(19-27)26(21-44-32)12-14-43-39(48)30-22-46-33-18-25(24-6-3-2-4-7-24)8-11-34(33)50-38-35(31(40)20-29(36(38)46)37(30)47)42-13-5-16-45-17-15-41-23-45/h2-4,6-11,15,17-23,42,44H,5,12-14,16H2,1H3,(H,43,48).
What are the key properties of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide?
11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide has a molecular weight of 668.73 g/mol, XLogP of 7.06, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-14-oxo-4-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide is sourced from PubChem (CID 58744743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).