18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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

C35H36FN5O4 — CID 59693584

IUPAC18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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
SMILESCC1CCCN1CCNC(=O)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C35H36FN5O4/c1-21-7-6-14-40(21)16-11-38-35(43)25-20-41-27-19-29-23(22-8-2-3-9-28(22)44-29)18-30(27)45-34-31(37-10-15-39-12-4-5-13-39)26(36)17-24(32(34)41)33(25)42/h2-3,8-9,17-21,37H,4-7,10-16H2,1H3,(H,38,43)
InChIKeyIZDKEZKKXPZVKQ-UHFFFAOYSA-N
MW609.70 g/mol
LogP5.86
Rot. Bonds8

About 18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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 59693584) has the molecular formula C35H36FN5O4 and a molecular weight of 609.70 g/mol. Its IUPAC name is 18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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 CID59693584
Molecular FormulaC35H36FN5O4
Molecular Weight609.70 g/mol
Exact Mass609.28
IUPAC Name18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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
SMILESCC1CCCN1CCNC(=O)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C35H36FN5O4/c1-21-7-6-14-40(21)16-11-38-35(43)25-20-41-27-19-29-23(22-8-2-3-9-28(22)44-29)18-30(27)45-34-31(37-10-15-39-12-4-5-13-39)26(36)17-24(32(34)41)33(25)42/h2-3,8-9,17-21,37H,4-7,10-16H2,1H3,(H,38,43)
InChIKeyIZDKEZKKXPZVKQ-UHFFFAOYSA-N
XLogP5.86
TPSA91.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.70
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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 59693584) is 18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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 CC1CCCN1CCNC(=O)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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 IZDKEZKKXPZVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O4/c1-21-7-6-14-40(21)16-11-38-35(43)25-20-41-27-19-29-23(22-8-2-3-9-28(22)44-29)18-30(27)45-34-31(37-10-15-39-12-4-5-13-39)26(36)17-24(32(34)41)33(25)42/h2-3,8-9,17-21,37H,4-7,10-16H2,1H3,(H,38,43).
What are the key properties of 18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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 609.70 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-21-oxo-17-(2-pyrrolidin-1-ylethylamino)-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 59693584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).