17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

C23H14N6O2 — CID 6889988

IUPAC17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESO=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1-c1ccccc1
InChIInChI=1S/C23H14N6O2/c30-23-19-20-22(27-18-11-5-4-10-17(18)26-20)29(25-13-16-9-6-12-31-16)21(19)24-14-28(23)15-7-2-1-3-8-15/h1-14H/b25-13+
InChIKeyOTDNUGJEFFJYQV-DHRITJCHSA-N
MW406.41 g/mol
LogP3.76
Rot. Bonds3

About 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one

17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (PubChem CID 6889988) has the molecular formula C23H14N6O2 and a molecular weight of 406.41 g/mol. Its IUPAC name is 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.

Molecular Properties

Compound Name17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
PubChem CID6889988
Molecular FormulaC23H14N6O2
Molecular Weight406.41 g/mol
Exact Mass406.12
IUPAC Name17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one
SMILESO=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1-c1ccccc1
InChIInChI=1S/C23H14N6O2/c30-23-19-20-22(27-18-11-5-4-10-17(18)26-20)29(25-13-16-9-6-12-31-16)21(19)24-14-28(23)15-7-2-1-3-8-15/h1-14H/b25-13+
InChIKeyOTDNUGJEFFJYQV-DHRITJCHSA-N
XLogP3.76
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The IUPAC name of 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one (CID 6889988) is 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one.
What is the SMILES notation for 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The canonical SMILES for 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1-c1ccccc1.
What is the InChIKey of 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
The InChIKey is OTDNUGJEFFJYQV-DHRITJCHSA-N. The full InChI is InChI=1S/C23H14N6O2/c30-23-19-20-22(27-18-11-5-4-10-17(18)26-20)29(25-13-16-9-6-12-31-16)21(19)24-14-28(23)15-7-2-1-3-8-15/h1-14H/b25-13+.
What are the key properties of 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one?
17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one has a molecular weight of 406.41 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-furan-2-ylmethylideneamino]-13-phenyl-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-12-one is sourced from PubChem (CID 6889988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).