18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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

C36H32FN5O4 — CID 58744270

IUPAC18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C36H32FN5O4/c1-40(16-11-22-8-4-5-12-38-22)36(44)26-21-42-28-20-30-24(23-9-2-3-10-29(23)45-30)19-31(28)46-35-32(39-13-17-41-14-6-7-15-41)27(37)18-25(33(35)42)34(26)43/h2-5,8-10,12,18-21,39H,6-7,11,13-17H2,1H3
InChIKeyOQGGUPKKLIBDRS-UHFFFAOYSA-N
MW617.68 g/mol
LogP6.35
Rot. Bonds8

About 18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744270) has the molecular formula C36H32FN5O4 and a molecular weight of 617.68 g/mol. Its IUPAC name is 18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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 CID58744270
Molecular FormulaC36H32FN5O4
Molecular Weight617.68 g/mol
Exact Mass617.24
IUPAC Name18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C36H32FN5O4/c1-40(16-11-22-8-4-5-12-38-22)36(44)26-21-42-28-20-30-24(23-9-2-3-10-29(23)45-30)19-31(28)46-35-32(39-13-17-41-14-6-7-15-41)27(37)18-25(33(35)42)34(26)43/h2-5,8-10,12,18-21,39H,6-7,11,13-17H2,1H3
InChIKeyOQGGUPKKLIBDRS-UHFFFAOYSA-N
XLogP6.35
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744270) is 18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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 CN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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 OQGGUPKKLIBDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O4/c1-40(16-11-22-8-4-5-12-38-22)36(44)26-21-42-28-20-30-24(23-9-2-3-10-29(23)45-30)19-31(28)46-35-32(39-13-17-41-14-6-7-15-41)27(37)18-25(33(35)42)34(26)43/h2-5,8-10,12,18-21,39H,6-7,11,13-17H2,1H3.
What are the key properties of 18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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 617.68 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-methyl-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).