3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

C23H18FNO4 — CID 3156274

IUPAC3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
SMILESO=C1C2OCC(O2)C2C1C1c3ccccc3C=CN1C2C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18FNO4/c24-14-7-5-13(6-8-14)21(26)20-17-16-11-28-23(29-16)22(27)18(17)19-15-4-2-1-3-12(15)9-10-25(19)20/h1-10,16-20,23H,11H2
InChIKeyYANFNRSMJXESCV-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.97
Rot. Bonds2

About 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 3156274) has the molecular formula C23H18FNO4 and a molecular weight of 391.40 g/mol. Its IUPAC name is 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID3156274
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Name3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
SMILESO=C1C2OCC(O2)C2C1C1c3ccccc3C=CN1C2C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18FNO4/c24-14-7-5-13(6-8-14)21(26)20-17-16-11-28-23(29-16)22(27)18(17)19-15-4-2-1-3-12(15)9-10-25(19)20/h1-10,16-20,23H,11H2
InChIKeyYANFNRSMJXESCV-UHFFFAOYSA-N
XLogP2.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one with MolForge

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Related Compounds

(1S,2R,3R,13R,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 98722449
(1S,2R,3R,13R,14R,16R)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11908377
(1S,2S,3S,13R,14R,16S)-3-(3,4-dimethoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 129375213
(1R,2R,3R,13S,14S,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11870359
(2R,3S,13R,14S)-3-(2,4-dimethylbenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 23907880
(1R,2S,3R,13S,14R,16S)-3-(2,2-dimethylpropanoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
CID 11873823
(1R,2S,3S,13S,14R,16S)-3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 11921140
(1S,2S,3R,4S,6R)-3-(4-fluorobenzoyl)-7,9-dioxatricyclo[4.2.1.02,4]nonan-5-one
CID 39409857
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-14-(4-fluorophenyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6356628
(1S,11S,12R,16S)-11-(4-chlorobenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 6357016
11-(4-methoxybenzoyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
CID 3721598
(1S,2S,3S,13R,14S,16R)-3-(4-methoxybenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
CID 6978937

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The IUPAC name of 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one (CID 3156274) is 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one.
What is the SMILES notation for 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The canonical SMILES for 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one is O=C1C2OCC(O2)C2C1C1c3ccccc3C=CN1C2C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The InChIKey is YANFNRSMJXESCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO4/c24-14-7-5-13(6-8-14)21(26)20-17-16-11-28-23(29-16)22(27)18(17)19-15-4-2-1-3-12(15)9-10-25(19)20/h1-10,16-20,23H,11H2.
What are the key properties of 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one has a molecular weight of 391.40 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one is sourced from PubChem (CID 3156274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).