15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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

C30H31F4N7O2 — CID 164609647

IUPAC15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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
SMILESCN1CCC(CN2Cc3cc(C(F)(F)F)ncc3C3=CN/C(=N\Cc4c(F)ccc5c4CCO5)N4C=NC(C2=O)C34)CC1
InChIInChI=1S/C30H31F4N7O2/c1-39-7-4-17(5-8-39)14-40-15-18-10-25(30(32,33)34)35-11-20(18)22-13-37-29(41-16-38-26(27(22)41)28(40)42)36-12-21-19-6-9-43-24(19)3-2-23(21)31/h2-3,10-11,13,16-17,26-27H,4-9,12,14-15H2,1H3,(H,36,37)
InChIKeyHBQPPNWPWADDHS-UHFFFAOYSA-N
MW597.62 g/mol
LogP3.44
Rot. Bonds4

About 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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-[(1-methylpiperidin-4-yl)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 164609647) has the molecular formula C30H31F4N7O2 and a molecular weight of 597.62 g/mol. Its IUPAC name is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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-[(1-methylpiperidin-4-yl)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 CID164609647
Molecular FormulaC30H31F4N7O2
Molecular Weight597.62 g/mol
Exact Mass597.25
IUPAC Name15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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
SMILESCN1CCC(CN2Cc3cc(C(F)(F)F)ncc3C3=CN/C(=N\Cc4c(F)ccc5c4CCO5)N4C=NC(C2=O)C34)CC1
InChIInChI=1S/C30H31F4N7O2/c1-39-7-4-17(5-8-39)14-40-15-18-10-25(30(32,33)34)35-11-20(18)22-13-37-29(41-16-38-26(27(22)41)28(40)42)36-12-21-19-6-9-43-24(19)3-2-23(21)31/h2-3,10-11,13,16-17,26-27H,4-9,12,14-15H2,1H3,(H,36,37)
InChIKeyHBQPPNWPWADDHS-UHFFFAOYSA-N
XLogP3.44
TPSA85.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.62
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-methylpiperidin-4-yl)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-[(1-methylpiperidin-4-yl)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-[(1-methylpiperidin-4-yl)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 164609647) is 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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-[(1-methylpiperidin-4-yl)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-[(1-methylpiperidin-4-yl)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 CN1CCC(CN2Cc3cc(C(F)(F)F)ncc3C3=CN/C(=N\Cc4c(F)ccc5c4CCO5)N4C=NC(C2=O)C34)CC1.
What is the InChIKey of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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 HBQPPNWPWADDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N7O2/c1-39-7-4-17(5-8-39)14-40-15-18-10-25(30(32,33)34)35-11-20(18)22-13-37-29(41-16-38-26(27(22)41)28(40)42)36-12-21-19-6-9-43-24(19)3-2-23(21)31/h2-3,10-11,13,16-17,26-27H,4-9,12,14-15H2,1H3,(H,36,37).
What are the key properties of 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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-[(1-methylpiperidin-4-yl)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 597.62 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9-[(1-methylpiperidin-4-yl)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 164609647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).