18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

C36H36FN7O4 — CID 58744490

IUPAC18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
SMILESCN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1
InChIInChI=1S/C36H36FN7O4/c1-41-14-16-42(17-15-41)11-4-8-39-32-27(37)18-25-33-35(32)48-31-19-24-23-6-2-3-7-29(23)47-30(24)20-28(31)44(33)21-26(34(25)45)36(46)40-9-5-12-43-13-10-38-22-43/h2-3,6-7,10,13,18-22,39H,4-5,8-9,11-12,14-17H2,1H3,(H,40,46)
InChIKeyBXKIGCKSQMCOLY-UHFFFAOYSA-N
MW649.73 g/mol
LogP5.20
Rot. Bonds10

About 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide

18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (PubChem CID 58744490) has the molecular formula C36H36FN7O4 and a molecular weight of 649.73 g/mol. Its IUPAC name is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.

Molecular Properties

Compound Name18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
PubChem CID58744490
Molecular FormulaC36H36FN7O4
Molecular Weight649.73 g/mol
Exact Mass649.28
IUPAC Name18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide
SMILESCN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1
InChIInChI=1S/C36H36FN7O4/c1-41-14-16-42(17-15-41)11-4-8-39-32-27(37)18-25-33-35(32)48-31-19-24-23-6-2-3-7-29(23)47-30(24)20-28(31)44(33)21-26(34(25)45)36(46)40-9-5-12-43-13-10-38-22-43/h2-3,6-7,10,13,18-22,39H,4-5,8-9,11-12,14-17H2,1H3,(H,40,46)
InChIKeyBXKIGCKSQMCOLY-UHFFFAOYSA-N
XLogP5.20
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.73
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The IUPAC name of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide (CID 58744490) is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide.
What is the SMILES notation for 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The canonical SMILES for 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is CN1CCN(CCCNc2c(F)cc3c(=O)c(C(=O)NCCCn4ccnc4)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1.
What is the InChIKey of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
The InChIKey is BXKIGCKSQMCOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36FN7O4/c1-41-14-16-42(17-15-41)11-4-8-39-32-27(37)18-25-33-35(32)48-31-19-24-23-6-2-3-7-29(23)47-30(24)20-28(31)44(33)21-26(34(25)45)36(46)40-9-5-12-43-13-10-38-22-43/h2-3,6-7,10,13,18-22,39H,4-5,8-9,11-12,14-17H2,1H3,(H,40,46).
What are the key properties of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide?
18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide has a molecular weight of 649.73 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-[3-(4-methylpiperazin-1-yl)propylamino]-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxamide is sourced from PubChem (CID 58744490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).