19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one

C28H37FN8O3S — CID 167383036

IUPAC19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
SMILESCN1CCCCS(=O)(=O)NC(C)(c2ccc(F)cc2)C(=O)N2CCCCC2c2cc3nc(N4CC(N)C4)cc1n3n2
InChIInChI=1S/C28H37FN8O3S/c1-28(19-8-10-20(29)11-9-19)27(38)36-13-4-3-7-23(36)22-15-25-31-24(35-17-21(30)18-35)16-26(37(25)32-22)34(2)12-5-6-14-41(39,40)33-28/h8-11,15-16,21,23,33H,3-7,12-14,17-18,30H2,1-2H3
InChIKeyNKBAWFZTINFYNL-UHFFFAOYSA-N
MW584.72 g/mol
LogP2.13
Rot. Bonds2

About 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one

19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one (PubChem CID 167383036) has the molecular formula C28H37FN8O3S and a molecular weight of 584.72 g/mol. Its IUPAC name is 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one.

Molecular Properties

Compound Name19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
PubChem CID167383036
Molecular FormulaC28H37FN8O3S
Molecular Weight584.72 g/mol
Exact Mass584.27
IUPAC Name19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one
SMILESCN1CCCCS(=O)(=O)NC(C)(c2ccc(F)cc2)C(=O)N2CCCCC2c2cc3nc(N4CC(N)C4)cc1n3n2
InChIInChI=1S/C28H37FN8O3S/c1-28(19-8-10-20(29)11-9-19)27(38)36-13-4-3-7-23(36)22-15-25-31-24(35-17-21(30)18-35)16-26(37(25)32-22)34(2)12-5-6-14-41(39,40)33-28/h8-11,15-16,21,23,33H,3-7,12-14,17-18,30H2,1-2H3
InChIKeyNKBAWFZTINFYNL-UHFFFAOYSA-N
XLogP2.13
TPSA129.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The IUPAC name of 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one (CID 167383036) is 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one.
What is the SMILES notation for 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The canonical SMILES for 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one is CN1CCCCS(=O)(=O)NC(C)(c2ccc(F)cc2)C(=O)N2CCCCC2c2cc3nc(N4CC(N)C4)cc1n3n2.
What is the InChIKey of 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
The InChIKey is NKBAWFZTINFYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN8O3S/c1-28(19-8-10-20(29)11-9-19)27(38)36-13-4-3-7-23(36)22-15-25-31-24(35-17-21(30)18-35)16-26(37(25)32-22)34(2)12-5-6-14-41(39,40)33-28/h8-11,15-16,21,23,33H,3-7,12-14,17-18,30H2,1-2H3.
What are the key properties of 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one?
19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one has a molecular weight of 584.72 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(3-aminoazetidin-1-yl)-9-(4-fluorophenyl)-9,16-dimethyl-11,11-dioxo-11λ6-thia-7,10,16,20,22,23-hexazatetracyclo[19.2.1.02,7.017,22]tetracosa-1(23),17,19,21(24)-tetraen-8-one is sourced from PubChem (CID 167383036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).