18-fluoro-N-(3-imidazol-1-ylpropyl)-17-(3-morpholin-4-ylpropylamino)-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

C35H33FN6O5 — CID 58744188

IUPAC18-fluoro-N-(3-imidazol-1-ylpropyl)-17-(3-morpholin-4-ylpropylamino)-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
SMILESO=C(NCCCn1ccnc1)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C35H33FN6O5/c36-26-17-24-32-34(31(26)38-7-3-10-40-13-15-45-16-14-40)47-30-18-23-22-5-1-2-6-28(22)46-29(23)19-27(30)42(32)20-25(33(24)43)35(44)39-8-4-11-41-12-9-37-21-41/h1-2,5-6,9,12,17-21,38H,3-4,7-8,10-11,13-16H2,(H,39,44)
InChIKeyIDXQBNLMWQFONF-UHFFFAOYSA-N
MW636.68 g/mol
LogP5.29
Rot. Bonds10

About 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 58744188) has the molecular formula C35H33FN6O5 and a molecular weight of 636.68 g/mol. Its IUPAC name is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 CID58744188
Molecular FormulaC35H33FN6O5
Molecular Weight636.68 g/mol
Exact Mass636.25
IUPAC Name18-fluoro-N-(3-imidazol-1-ylpropyl)-17-(3-morpholin-4-ylpropylamino)-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
SMILESO=C(NCCCn1ccnc1)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C35H33FN6O5/c36-26-17-24-32-34(31(26)38-7-3-10-40-13-15-45-16-14-40)47-30-18-23-22-5-1-2-6-28(22)46-29(23)19-27(30)42(32)20-25(33(24)43)35(44)39-8-4-11-41-12-9-37-21-41/h1-2,5-6,9,12,17-21,38H,3-4,7-8,10-11,13-16H2,(H,39,44)
InChIKeyIDXQBNLMWQFONF-UHFFFAOYSA-N
XLogP5.29
TPSA115.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 55.29
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-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 58744188) is 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 O=C(NCCCn1ccnc1)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-(3-morpholin-4-ylpropylamino)-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 IDXQBNLMWQFONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN6O5/c36-26-17-24-32-34(31(26)38-7-3-10-40-13-15-45-16-14-40)47-30-18-23-22-5-1-2-6-28(22)46-29(23)19-27(30)42(32)20-25(33(24)43)35(44)39-8-4-11-41-12-9-37-21-41/h1-2,5-6,9,12,17-21,38H,3-4,7-8,10-11,13-16H2,(H,39,44).
What are the key properties of 18-fluoro-N-(3-imidazol-1-ylpropyl)-17-(3-morpholin-4-ylpropylamino)-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-morpholin-4-ylpropylamino)-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 636.68 g/mol, XLogP of 5.29, 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-morpholin-4-ylpropylamino)-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 58744188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).