18-fluoro-17-(3-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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

C36H32FN5O5 — CID 58744645

IUPAC18-fluoro-17-(3-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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(NCCc1ccccn1)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C36H32FN5O5/c37-27-18-25-33-35(32(27)39-11-5-13-41-14-16-45-17-15-41)47-31-19-24-23-7-1-2-8-29(23)46-30(24)20-28(31)42(33)21-26(34(25)43)36(44)40-12-9-22-6-3-4-10-38-22/h1-4,6-8,10,18-21,39H,5,9,11-17H2,(H,40,44)
InChIKeyMGMDSXYBGIHDTK-UHFFFAOYSA-N
MW633.68 g/mol
LogP5.64
Rot. Bonds9

About 18-fluoro-17-(3-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744645) has the molecular formula C36H32FN5O5 and a molecular weight of 633.68 g/mol. Its IUPAC name is 18-fluoro-17-(3-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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 CID58744645
Molecular FormulaC36H32FN5O5
Molecular Weight633.68 g/mol
Exact Mass633.24
IUPAC Name18-fluoro-17-(3-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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(NCCc1ccccn1)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C36H32FN5O5/c37-27-18-25-33-35(32(27)39-11-5-13-41-14-16-45-17-15-41)47-31-19-24-23-7-1-2-8-29(23)46-30(24)20-28(31)42(33)21-26(34(25)43)36(44)40-12-9-22-6-3-4-10-38-22/h1-4,6-8,10,18-21,39H,5,9,11-17H2,(H,40,44)
InChIKeyMGMDSXYBGIHDTK-UHFFFAOYSA-N
XLogP5.64
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 55.64
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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744645) is 18-fluoro-17-(3-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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(NCCc1ccccn1)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 18-fluoro-17-(3-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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 MGMDSXYBGIHDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN5O5/c37-27-18-25-33-35(32(27)39-11-5-13-41-14-16-45-17-15-41)47-31-19-24-23-7-1-2-8-29(23)46-30(24)20-28(31)42(33)21-26(34(25)43)36(44)40-12-9-22-6-3-4-10-38-22/h1-4,6-8,10,18-21,39H,5,9,11-17H2,(H,40,44).
What are the key properties of 18-fluoro-17-(3-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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 633.68 g/mol, XLogP of 5.64, 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-morpholin-4-ylpropylamino)-21-oxo-N-(2-pyridin-2-ylethyl)-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 58744645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).