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

C23H18FNO4 — CID 3699249

IUPAC3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESO=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18FNO4/c24-14-8-5-13(6-9-14)21(26)20-19-17-11-28-23(29-17)22(27)18(19)16-10-7-12-3-1-2-4-15(12)25(16)20/h1-10,16-20,23H,11H2
InChIKeyFFBISRRZTPMMHX-UHFFFAOYSA-N
MW391.40 g/mol
LogP2.85
Rot. Bonds2

About 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

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 (PubChem CID 3699249) 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[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID3699249
Molecular FormulaC23H18FNO4
Molecular Weight391.40 g/mol
Exact Mass391.12
IUPAC Name3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESO=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18FNO4/c24-14-8-5-13(6-9-14)21(26)20-19-17-11-28-23(29-17)22(27)18(19)16-10-7-12-3-1-2-4-15(12)25(16)20/h1-10,16-20,23H,11H2
InChIKeyFFBISRRZTPMMHX-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 3699249) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is FFBISRRZTPMMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO4/c24-14-8-5-13(6-9-14)21(26)20-19-17-11-28-23(29-17)22(27)18(19)16-10-7-12-3-1-2-4-15(12)25(16)20/h1-10,16-20,23H,11H2.
What are the key properties of 3-(4-fluorobenzoyl)-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
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 has a molecular weight of 391.40 g/mol, XLogP of 2.85, 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[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is sourced from PubChem (CID 3699249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).