18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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

C37H41FN6O4 — CID 58744280

IUPAC18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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)NCCC4CCCN4C)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1
InChIInChI=1S/C37H41FN6O4/c1-41-15-17-43(18-16-41)14-6-11-39-33-28(38)19-26-34-36(33)48-32-20-25-24-8-3-4-9-30(24)47-31(25)21-29(32)44(34)22-27(35(26)45)37(46)40-12-10-23-7-5-13-42(23)2/h3-4,8-9,19-23,39H,5-7,10-18H2,1-2H3,(H,40,46)
InChIKeyLQUAWXVBESMMNA-UHFFFAOYSA-N
MW652.77 g/mol
LogP5.40
Rot. Bonds9

About 18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58744280) has the molecular formula C37H41FN6O4 and a molecular weight of 652.77 g/mol. Its IUPAC name is 18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 CID58744280
Molecular FormulaC37H41FN6O4
Molecular Weight652.77 g/mol
Exact Mass652.32
IUPAC Name18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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)NCCC4CCCN4C)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1
InChIInChI=1S/C37H41FN6O4/c1-41-15-17-43(18-16-41)14-6-11-39-33-28(38)19-26-34-36(33)48-32-20-25-24-8-3-4-9-30(24)47-31(25)21-29(32)44(34)22-27(35(26)45)37(46)40-12-10-23-7-5-13-42(23)2/h3-4,8-9,19-23,39H,5-7,10-18H2,1-2H3,(H,40,46)
InChIKeyLQUAWXVBESMMNA-UHFFFAOYSA-N
XLogP5.40
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.77
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58744280) is 18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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)NCCC4CCCN4C)cn4c3c2Oc2cc3c(cc2-4)oc2ccccc23)CC1.
What is the InChIKey of 18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 LQUAWXVBESMMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN6O4/c1-41-15-17-43(18-16-41)14-6-11-39-33-28(38)19-26-34-36(33)48-32-20-25-24-8-3-4-9-30(24)47-31(25)21-29(32)44(34)22-27(35(26)45)37(46)40-12-10-23-7-5-13-42(23)2/h3-4,8-9,19-23,39H,5-7,10-18H2,1-2H3,(H,40,46).
What are the key properties of 18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 652.77 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-17-[3-(4-methylpiperazin-1-yl)propylamino]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-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 58744280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).