11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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

C40H38FN5O5 — CID 58744309

IUPAC11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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(NCCCN6CCOCC6)c(F)cc5c3=O)Oc3ccc(-c5ccccc5)cc3-4)c2c1
InChIInChI=1S/C40H38FN5O5/c1-49-28-9-10-33-29(21-28)27(23-44-33)12-14-43-40(48)31-24-46-34-20-26(25-6-3-2-4-7-25)8-11-35(34)51-39-36(32(41)22-30(37(39)46)38(31)47)42-13-5-15-45-16-18-50-19-17-45/h2-4,6-11,20-24,42,44H,5,12-19H2,1H3,(H,43,48)
InChIKeyKKQPIVRBCTXGFQ-UHFFFAOYSA-N
MW687.77 g/mol
LogP6.50
Rot. Bonds11

About 11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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 58744309) has the molecular formula C40H38FN5O5 and a molecular weight of 687.77 g/mol. Its IUPAC name is 11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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 CID58744309
Molecular FormulaC40H38FN5O5
Molecular Weight687.77 g/mol
Exact Mass687.29
IUPAC Name11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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(NCCCN6CCOCC6)c(F)cc5c3=O)Oc3ccc(-c5ccccc5)cc3-4)c2c1
InChIInChI=1S/C40H38FN5O5/c1-49-28-9-10-33-29(21-28)27(23-44-33)12-14-43-40(48)31-24-46-34-20-26(25-6-3-2-4-7-25)8-11-35(34)51-39-36(32(41)22-30(37(39)46)38(31)47)42-13-5-15-45-16-18-50-19-17-45/h2-4,6-11,20-24,42,44H,5,12-19H2,1H3,(H,43,48)
InChIKeyKKQPIVRBCTXGFQ-UHFFFAOYSA-N
XLogP6.50
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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 58744309) is 11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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(NCCCN6CCOCC6)c(F)cc5c3=O)Oc3ccc(-c5ccccc5)cc3-4)c2c1.
What is the InChIKey of 11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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 KKQPIVRBCTXGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38FN5O5/c1-49-28-9-10-33-29(21-28)27(23-44-33)12-14-43-40(48)31-24-46-34-20-26(25-6-3-2-4-7-25)8-11-35(34)51-39-36(32(41)22-30(37(39)46)38(31)47)42-13-5-15-45-16-18-50-19-17-45/h2-4,6-11,20-24,42,44H,5,12-19H2,1H3,(H,43,48).
What are the key properties of 11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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 687.77 g/mol, XLogP of 6.50, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-10-(3-morpholin-4-ylpropylamino)-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 58744309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).