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

C29H31FN6O4 — CID 58743963

IUPAC11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
SMILESCOc1ccc2c(c1)Oc1c(NCCCn3ccnc3)c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn-2c13
InChIInChI=1S/C29H31FN6O4/c1-39-19-5-6-23-24(15-19)40-28-25(32-7-4-12-35-13-8-31-18-35)22(30)16-20-26(28)36(23)17-21(27(20)37)29(38)33-9-14-34-10-2-3-11-34/h5-6,8,13,15-18,32H,2-4,7,9-12,14H2,1H3,(H,33,38)
InChIKeyODXCOKOQRAWFPB-UHFFFAOYSA-N
MW546.60 g/mol
LogP3.77
Rot. Bonds10

About 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58743963) has the molecular formula C29H31FN6O4 and a molecular weight of 546.60 g/mol. Its IUPAC name is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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 CID58743963
Molecular FormulaC29H31FN6O4
Molecular Weight546.60 g/mol
Exact Mass546.24
IUPAC Name11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxamide
SMILESCOc1ccc2c(c1)Oc1c(NCCCn3ccnc3)c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn-2c13
InChIInChI=1S/C29H31FN6O4/c1-39-19-5-6-23-24(15-19)40-28-25(32-7-4-12-35-13-8-31-18-35)22(30)16-20-26(28)36(23)17-21(27(20)37)29(38)33-9-14-34-10-2-3-11-34/h5-6,8,13,15-18,32H,2-4,7,9-12,14H2,1H3,(H,33,38)
InChIKeyODXCOKOQRAWFPB-UHFFFAOYSA-N
XLogP3.77
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.60
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58743963) is 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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 COc1ccc2c(c1)Oc1c(NCCCn3ccnc3)c(F)cc3c(=O)c(C(=O)NCCN4CCCC4)cn-2c13.
What is the InChIKey of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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 ODXCOKOQRAWFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O4/c1-39-19-5-6-23-24(15-19)40-28-25(32-7-4-12-35-13-8-31-18-35)22(30)16-20-26(28)36(23)17-21(27(20)37)29(38)33-9-14-34-10-2-3-11-34/h5-6,8,13,15-18,32H,2-4,7,9-12,14H2,1H3,(H,33,38).
What are the key properties of 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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 546.60 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-fluoro-10-(3-imidazol-1-ylpropylamino)-5-methoxy-14-oxo-N-(2-pyrrolidin-1-ylethyl)-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 58743963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).