N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide

C24H19FN4O2S — CID 123845302

IUPACN-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)ccc1F
InChIInChI=1S/C24H19FN4O2S/c1-3-20(30)29-18-10-13(4-6-15(18)25)16-7-5-14-17(28-16)8-9-19-21(14)22-23(32-19)24(31)27-12(2)11-26-22/h3-10,12,26H,1,11H2,2H3,(H,27,31)(H,29,30)
InChIKeyXOPLVPJXKXPRDF-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.92
Rot. Bonds3

About N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide

N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide (PubChem CID 123845302) has the molecular formula C24H19FN4O2S and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
PubChem CID123845302
Molecular FormulaC24H19FN4O2S
Molecular Weight446.51 g/mol
Exact Mass446.12
IUPAC NameN-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)ccc1F
InChIInChI=1S/C24H19FN4O2S/c1-3-20(30)29-18-10-13(4-6-15(18)25)16-7-5-14-17(28-16)8-9-19-21(14)22-23(32-19)24(31)27-12(2)11-26-22/h3-10,12,26H,1,11H2,2H3,(H,27,31)(H,29,30)
InChIKeyXOPLVPJXKXPRDF-UHFFFAOYSA-N
XLogP4.92
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide (CID 123845302) is N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)ccc1F.
What is the InChIKey of N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
The InChIKey is XOPLVPJXKXPRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O2S/c1-3-20(30)29-18-10-13(4-6-15(18)25)16-7-5-14-17(28-16)8-9-19-21(14)22-23(32-19)24(31)27-12(2)11-26-22/h3-10,12,26H,1,11H2,2H3,(H,27,31)(H,29,30).
What are the key properties of N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide?
N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide has a molecular weight of 446.51 g/mol, XLogP of 4.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(15-methyl-13-oxo-11-thia-6,14,17-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2(7),3,5,8,12(18)-hexaen-5-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 123845302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).