18-fluoro-N-(3-imidazol-1-ylpropyl)-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

C34H31FN6O4 — CID 58744060

IUPAC18-fluoro-N-(3-imidazol-1-ylpropyl)-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
SMILESO=C(NCCCn1ccnc1)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C34H31FN6O4/c35-25-16-23-31-33(30(25)37-10-15-39-11-3-4-12-39)45-29-17-22-21-6-1-2-7-27(21)44-28(22)18-26(29)41(31)19-24(32(23)42)34(43)38-8-5-13-40-14-9-36-20-40/h1-2,6-7,9,14,16-20,37H,3-5,8,10-13,15H2,(H,38,43)
InChIKeyAMEUMPGIIDTUSL-UHFFFAOYSA-N
MW606.66 g/mol
LogP5.66
Rot. Bonds9

About 18-fluoro-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 58744060) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is 18-fluoro-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 CID58744060
Molecular FormulaC34H31FN6O4
Molecular Weight606.66 g/mol
Exact Mass606.24
IUPAC Name18-fluoro-N-(3-imidazol-1-ylpropyl)-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
SMILESO=C(NCCCn1ccnc1)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C34H31FN6O4/c35-25-16-23-31-33(30(25)37-10-15-39-11-3-4-12-39)45-29-17-22-21-6-1-2-7-27(21)44-28(22)18-26(29)41(31)19-24(32(23)42)34(43)38-8-5-13-40-14-9-36-20-40/h1-2,6-7,9,14,16-20,37H,3-5,8,10-13,15H2,(H,38,43)
InChIKeyAMEUMPGIIDTUSL-UHFFFAOYSA-N
XLogP5.66
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.66
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-fluoro-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 58744060) is 18-fluoro-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 O=C(NCCCn1ccnc1)c1cn2c3c(c(NCCN4CCCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 18-fluoro-N-(3-imidazol-1-ylpropyl)-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 AMEUMPGIIDTUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN6O4/c35-25-16-23-31-33(30(25)37-10-15-39-11-3-4-12-39)45-29-17-22-21-6-1-2-7-27(21)44-28(22)18-26(29)41(31)19-24(32(23)42)34(43)38-8-5-13-40-14-9-36-20-40/h1-2,6-7,9,14,16-20,37H,3-5,8,10-13,15H2,(H,38,43).
What are the key properties of 18-fluoro-N-(3-imidazol-1-ylpropyl)-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-(3-imidazol-1-ylpropyl)-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 606.66 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-(3-imidazol-1-ylpropyl)-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 58744060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).