1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C28H24FNO4 — CID 3104998

IUPAC1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C28H24FNO4/c1-33-27(34-2)28-20-9-5-3-7-18(20)22(19-8-4-6-10-21(19)28)23-24(28)26(32)30(25(23)31)15-16-11-13-17(29)14-12-16/h3-14,22-24,27H,15H2,1-2H3
InChIKeyABVBYNVQUIODDO-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.99
Rot. Bonds5

About 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3104998) has the molecular formula C28H24FNO4 and a molecular weight of 457.50 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3104998
Molecular FormulaC28H24FNO4
Molecular Weight457.50 g/mol
Exact Mass457.17
IUPAC Name1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccc(F)cc3)C(=O)C12
InChIInChI=1S/C28H24FNO4/c1-33-27(34-2)28-20-9-5-3-7-18(20)22(19-8-4-6-10-21(19)28)23-24(28)26(32)30(25(23)31)15-16-11-13-17(29)14-12-16/h3-14,22-24,27H,15H2,1-2H3
InChIKeyABVBYNVQUIODDO-UHFFFAOYSA-N
XLogP3.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3104998) is 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COC(OC)C12c3ccccc3C(c3ccccc31)C1C(=O)N(Cc3ccc(F)cc3)C(=O)C12.
What is the InChIKey of 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is ABVBYNVQUIODDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO4/c1-33-27(34-2)28-20-9-5-3-7-18(20)22(19-8-4-6-10-21(19)28)23-24(28)26(32)30(25(23)31)15-16-11-13-17(29)14-12-16/h3-14,22-24,27H,15H2,1-2H3.
What are the key properties of 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 457.50 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-17-[(4-fluorophenyl)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 3104998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).