15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C23H18F2N6O2 — CID 155097401

IUPAC15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3cnc(F)c(F)c3)cc21
InChIInChI=1S/C23H18F2N6O2/c24-18-10-16(11-26-21(18)25)14-5-6-15-12-33-8-2-7-31-13-27-30-22(31)19-3-1-4-20(28-19)29-23(32)17(15)9-14/h1,3-6,9-11,13H,2,7-8,12H2,(H,28,29,32)
InChIKeyQYHHGQIUEUPJCX-UHFFFAOYSA-N
MW448.43 g/mol
LogP3.85
Rot. Bonds1

About 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 155097401) has the molecular formula C23H18F2N6O2 and a molecular weight of 448.43 g/mol. Its IUPAC name is 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID155097401
Molecular FormulaC23H18F2N6O2
Molecular Weight448.43 g/mol
Exact Mass448.15
IUPAC Name15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3cnc(F)c(F)c3)cc21
InChIInChI=1S/C23H18F2N6O2/c24-18-10-16(11-26-21(18)25)14-5-6-15-12-33-8-2-7-31-13-27-30-22(31)19-3-1-4-20(28-19)29-23(32)17(15)9-14/h1,3-6,9-11,13H,2,7-8,12H2,(H,28,29,32)
InChIKeyQYHHGQIUEUPJCX-UHFFFAOYSA-N
XLogP3.85
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 155097401) is 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is O=C1Nc2cccc(n2)-c2nncn2CCCOCc2ccc(-c3cnc(F)c(F)c3)cc21.
What is the InChIKey of 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is QYHHGQIUEUPJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O2/c24-18-10-16(11-26-21(18)25)14-5-6-15-12-33-8-2-7-31-13-27-30-22(31)19-3-1-4-20(28-19)29-23(32)17(15)9-14/h1,3-6,9-11,13H,2,7-8,12H2,(H,28,29,32).
What are the key properties of 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 448.43 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(5,6-difluoro-3-pyridinyl)-10-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 155097401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).