9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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

C28H24F4N6O4 — CID 155579994

IUPAC9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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=C1c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(c23)-c2ccc(C(F)(F)F)nc2CN1CC1COCCO1
InChIInChI=1S/C28H24F4N6O4/c29-20-2-3-22-17(5-6-42-22)18(20)9-33-27-34-10-19-16-1-4-23(28(30,31)32)36-21(16)12-37(11-15-13-40-7-8-41-15)26(39)24-25(19)38(27)14-35-24/h1-4,10,14-15H,5-9,11-13H2,(H,33,34)
InChIKeyBIWNVBGUQQHROC-UHFFFAOYSA-N
MW584.53 g/mol
LogP3.87
Rot. Bonds5

About 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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

9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 155579994) has the molecular formula C28H24F4N6O4 and a molecular weight of 584.53 g/mol. Its IUPAC name is 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 Name9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 CID155579994
Molecular FormulaC28H24F4N6O4
Molecular Weight584.53 g/mol
Exact Mass584.18
IUPAC Name9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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=C1c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(c23)-c2ccc(C(F)(F)F)nc2CN1CC1COCCO1
InChIInChI=1S/C28H24F4N6O4/c29-20-2-3-22-17(5-6-42-22)18(20)9-33-27-34-10-19-16-1-4-23(28(30,31)32)36-21(16)12-37(11-15-13-40-7-8-41-15)26(39)24-25(19)38(27)14-35-24/h1-4,10,14-15H,5-9,11-13H2,(H,33,34)
InChIKeyBIWNVBGUQQHROC-UHFFFAOYSA-N
XLogP3.87
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.53
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 155579994) is 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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=C1c2ncn3c(NCc4c(F)ccc5c4CCO5)ncc(c23)-c2ccc(C(F)(F)F)nc2CN1CC1COCCO1.
What is the InChIKey of 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 BIWNVBGUQQHROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O4/c29-20-2-3-22-17(5-6-42-22)18(20)9-33-27-34-10-19-16-1-4-23(28(30,31)32)36-21(16)12-37(11-15-13-40-7-8-41-15)26(39)24-25(19)38(27)14-35-24/h1-4,10,14-15H,5-9,11-13H2,(H,33,34).
What are the key properties of 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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?
9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 584.53 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,4-dioxan-2-ylmethyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-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 155579994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).