15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one

C22H17FN6O2 — CID 155580132

IUPAC15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
SMILESO=C1NCc2ncccc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc1c23
InChIInChI=1S/C22H17FN6O2/c23-16-3-4-18-13(5-7-31-18)14(16)8-26-22-27-9-15-12-2-1-6-24-17(12)10-25-21(30)19-20(15)29(22)11-28-19/h1-4,6,9,11H,5,7-8,10H2,(H,25,30)(H,26,27)
InChIKeyLCPNQFDBTFHAIE-UHFFFAOYSA-N
MW416.42 g/mol
LogP2.72
Rot. Bonds3

About 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one

15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one (PubChem CID 155580132) has the molecular formula C22H17FN6O2 and a molecular weight of 416.42 g/mol. Its IUPAC name is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one.

Molecular Properties

Compound Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
PubChem CID155580132
Molecular FormulaC22H17FN6O2
Molecular Weight416.42 g/mol
Exact Mass416.14
IUPAC Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
SMILESO=C1NCc2ncccc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc1c23
InChIInChI=1S/C22H17FN6O2/c23-16-3-4-18-13(5-7-31-18)14(16)8-26-22-27-9-15-12-2-1-6-24-17(12)10-25-21(30)19-20(15)29(22)11-28-19/h1-4,6,9,11H,5,7-8,10H2,(H,25,30)(H,26,27)
InChIKeyLCPNQFDBTFHAIE-UHFFFAOYSA-N
XLogP2.72
TPSA93.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The IUPAC name of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one (CID 155580132) is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one.
What is the SMILES notation for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The canonical SMILES for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one is O=C1NCc2ncccc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc1c23.
What is the InChIKey of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The InChIKey is LCPNQFDBTFHAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN6O2/c23-16-3-4-18-13(5-7-31-18)14(16)8-26-22-27-9-15-12-2-1-6-24-17(12)10-25-21(30)19-20(15)29(22)11-28-19/h1-4,6,9,11H,5,7-8,10H2,(H,25,30)(H,26,27).
What are the key properties of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one has a molecular weight of 416.42 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one is sourced from PubChem (CID 155580132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).