15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one

C24H20F4N6O2 — CID 164624251

IUPAC15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
SMILESCN1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIInChI=1S/C24H20F4N6O2/c1-33-10-12-6-19(24(26,27)28)29-7-14(12)16-9-31-23(34-11-32-20(21(16)34)22(33)35)30-8-15-13-4-5-36-18(13)3-2-17(15)25/h2-3,6-7,9,11,20-21H,4-5,8,10H2,1H3,(H,30,31)
InChIKeyFCDVIZNUALCVMH-UHFFFAOYSA-N
MW500.46 g/mol
LogP2.73
Rot. Bonds2

About 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one

15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one (PubChem CID 164624251) has the molecular formula C24H20F4N6O2 and a molecular weight of 500.46 g/mol. Its IUPAC name is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one.

Molecular Properties

Compound Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
PubChem CID164624251
Molecular FormulaC24H20F4N6O2
Molecular Weight500.46 g/mol
Exact Mass500.16
IUPAC Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
SMILESCN1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23
InChIInChI=1S/C24H20F4N6O2/c1-33-10-12-6-19(24(26,27)28)29-7-14(12)16-9-31-23(34-11-32-20(21(16)34)22(33)35)30-8-15-13-4-5-36-18(13)3-2-17(15)25/h2-3,6-7,9,11,20-21H,4-5,8,10H2,1H3,(H,30,31)
InChIKeyFCDVIZNUALCVMH-UHFFFAOYSA-N
XLogP2.73
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-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)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
The IUPAC name of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one (CID 164624251) is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one.
What is the SMILES notation for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
The canonical SMILES for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one is CN1Cc2cc(C(F)(F)F)ncc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23.
What is the InChIKey of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
The InChIKey is FCDVIZNUALCVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F4N6O2/c1-33-10-12-6-19(24(26,27)28)29-7-14(12)16-9-31-23(34-11-32-20(21(16)34)22(33)35)30-8-15-13-4-5-36-18(13)3-2-17(15)25/h2-3,6-7,9,11,20-21H,4-5,8,10H2,1H3,(H,30,31).
What are the key properties of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one?
15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one has a molecular weight of 500.46 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-methyl-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one is sourced from PubChem (CID 164624251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).