15-(3,3-difluoropiperidin-1-yl)-11-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

C23H24F2N6O2 — CID 142412037

IUPAC15-(3,3-difluoropiperidin-1-yl)-11-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)-c2nncn2CCCCOc2ccc(N3CCCC(F)(F)C3)cc21
InChIInChI=1S/C23H24F2N6O2/c24-23(25)9-4-11-30(14-23)16-7-8-19-17(13-16)22(32)28-20-6-3-5-18(27-20)21-29-26-15-31(21)10-1-2-12-33-19/h3,5-8,13,15H,1-2,4,9-12,14H2,(H,27,28,32)
InChIKeyQEVZXOWKGYLIEI-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.00
Rot. Bonds1

About 15-(3,3-difluoropiperidin-1-yl)-11-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-(3,3-difluoropiperidin-1-yl)-11-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 142412037) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 15-(3,3-difluoropiperidin-1-yl)-11-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-(3,3-difluoropiperidin-1-yl)-11-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 CID142412037
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name15-(3,3-difluoropiperidin-1-yl)-11-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)-c2nncn2CCCCOc2ccc(N3CCCC(F)(F)C3)cc21
InChIInChI=1S/C23H24F2N6O2/c24-23(25)9-4-11-30(14-23)16-7-8-19-17(13-16)22(32)28-20-6-3-5-18(27-20)21-29-26-15-31(21)10-1-2-12-33-19/h3,5-8,13,15H,1-2,4,9-12,14H2,(H,27,28,32)
InChIKeyQEVZXOWKGYLIEI-UHFFFAOYSA-N
XLogP4.00
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 15-(3,3-difluoropiperidin-1-yl)-11-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-(3,3-difluoropiperidin-1-yl)-11-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-(3,3-difluoropiperidin-1-yl)-11-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 142412037) is 15-(3,3-difluoropiperidin-1-yl)-11-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-(3,3-difluoropiperidin-1-yl)-11-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-(3,3-difluoropiperidin-1-yl)-11-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)-c2nncn2CCCCOc2ccc(N3CCCC(F)(F)C3)cc21.
What is the InChIKey of 15-(3,3-difluoropiperidin-1-yl)-11-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 QEVZXOWKGYLIEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c24-23(25)9-4-11-30(14-23)16-7-8-19-17(13-16)22(32)28-20-6-3-5-18(27-20)21-29-26-15-31(21)10-1-2-12-33-19/h3,5-8,13,15H,1-2,4,9-12,14H2,(H,27,28,32).
What are the key properties of 15-(3,3-difluoropiperidin-1-yl)-11-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-(3,3-difluoropiperidin-1-yl)-11-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 454.48 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,3-difluoropiperidin-1-yl)-11-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 142412037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).