16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one

C24H22FN5O2 — CID 164612506

IUPAC16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one
SMILESO=C1NCCc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C24H22FN5O2/c25-19-5-6-20-16(8-10-32-20)17(19)11-27-24-28-12-18-15-4-2-1-3-14(15)7-9-26-23(31)21-22(18)30(24)13-29-21/h1-6,12-13,21-22H,7-11H2,(H,26,31)(H,27,28)
InChIKeyUWDICFMFWRZUKD-UHFFFAOYSA-N
MW431.47 g/mol
LogP2.01
Rot. Bonds2

About 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one

16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one (PubChem CID 164612506) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one.

Molecular Properties

Compound Name16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one
PubChem CID164612506
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one
SMILESO=C1NCCc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23
InChIInChI=1S/C24H22FN5O2/c25-19-5-6-20-16(8-10-32-20)17(19)11-27-24-28-12-18-15-4-2-1-3-14(15)7-9-26-23(31)21-22(18)30(24)13-29-21/h1-6,12-13,21-22H,7-11H2,(H,26,31)(H,27,28)
InChIKeyUWDICFMFWRZUKD-UHFFFAOYSA-N
XLogP2.01
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one with MolForge

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Related Compounds

15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,12-pentaen-10-one
CID 164612808
5-Fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164619484
6-Fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164620808
14-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-3-thia-8,11,13,15-tetrazatetracyclo[8.6.1.02,6.013,17]heptadeca-1(16),2(6),4,11-tetraen-9-one
CID 164612058
14-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-8,11,13,15-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,11-pentaen-9-one
CID 164613688
15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-(trifluoromethyl)-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164615476
4-Fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164620266
15-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-4-(trifluoromethyl)-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,12-pentaen-10-one
CID 164621931
14-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-5-thia-8,11,13,15-tetrazatetracyclo[8.6.1.02,6.013,17]heptadeca-1(16),2(6),3,11-tetraen-9-one
CID 164627290
5-(2,4-Difluorophenyl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methylpyrimidin-4-one
CID 141763832
2-[(5-Fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(3-fluorophenyl)-3-methylpyrimidin-4-one
CID 141763835
5-(4,4-Difluorocyclohexen-1-yl)-2-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-3-methylpyrimidin-4-one
CID 141763837

Frequently Asked Questions

What is the IUPAC name of 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one?
The IUPAC name of 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one (CID 164612506) is 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one.
What is the SMILES notation for 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one?
The canonical SMILES for 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one is O=C1NCCc2ccccc2C2=CN/C(=N\Cc3c(F)ccc4c3CCO4)N3C=NC1C23.
What is the InChIKey of 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one?
The InChIKey is UWDICFMFWRZUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c25-19-5-6-20-16(8-10-32-20)17(19)11-27-24-28-12-18-15-4-2-1-3-14(15)7-9-26-23(31)21-22(18)30(24)13-29-21/h1-6,12-13,21-22H,7-11H2,(H,26,31)(H,27,28).
What are the key properties of 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one?
16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one has a molecular weight of 431.47 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylimino]-10,13,15,17-tetrazatetracyclo[10.6.1.02,7.015,19]nonadeca-1(18),2,4,6,13-pentaen-11-one is sourced from PubChem (CID 164612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).