18-fluoro-N-methyl-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

C37H34FN5O5 — CID 58744664

IUPAC18-fluoro-N-methyl-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
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C37H34FN5O5/c1-41(14-10-23-7-4-5-11-39-23)37(45)27-22-43-29-21-31-25(24-8-2-3-9-30(24)47-31)20-32(29)48-36-33(28(38)19-26(34(36)43)35(27)44)40-12-6-13-42-15-17-46-18-16-42/h2-5,7-9,11,19-22,40H,6,10,12-18H2,1H3
InChIKeyFDHBRPFKSBHQNJ-UHFFFAOYSA-N
MW647.71 g/mol
LogP5.98
Rot. Bonds9

About 18-fluoro-N-methyl-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-N-methyl-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 58744664) has the molecular formula C37H34FN5O5 and a molecular weight of 647.71 g/mol. Its IUPAC name is 18-fluoro-N-methyl-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-N-methyl-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 CID58744664
Molecular FormulaC37H34FN5O5
Molecular Weight647.71 g/mol
Exact Mass647.25
IUPAC Name18-fluoro-N-methyl-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
SMILESCN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
InChIInChI=1S/C37H34FN5O5/c1-41(14-10-23-7-4-5-11-39-23)37(45)27-22-43-29-21-31-25(24-8-2-3-9-30(24)47-31)20-32(29)48-36-33(28(38)19-26(34(36)43)35(27)44)40-12-6-13-42-15-17-46-18-16-42/h2-5,7-9,11,19-22,40H,6,10,12-18H2,1H3
InChIKeyFDHBRPFKSBHQNJ-UHFFFAOYSA-N
XLogP5.98
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 18-fluoro-N-methyl-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-N-methyl-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-N-methyl-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 58744664) is 18-fluoro-N-methyl-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-N-methyl-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-N-methyl-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 CN(CCc1ccccn1)C(=O)c1cn2c3c(c(NCCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.
What is the InChIKey of 18-fluoro-N-methyl-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 FDHBRPFKSBHQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34FN5O5/c1-41(14-10-23-7-4-5-11-39-23)37(45)27-22-43-29-21-31-25(24-8-2-3-9-30(24)47-31)20-32(29)48-36-33(28(38)19-26(34(36)43)35(27)44)40-12-6-13-42-15-17-46-18-16-42/h2-5,7-9,11,19-22,40H,6,10,12-18H2,1H3.
What are the key properties of 18-fluoro-N-methyl-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-N-methyl-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 647.71 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-fluoro-N-methyl-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 58744664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).