15-(4,4-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 142411819

IUPAC15-(4,4-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(N3CCC(F)(F)CC3)cc21
InChIInChI=1S/C23H24F2N6O2/c24-23(25)8-11-30(12-9-23)16-6-7-19-17(14-16)22(32)28-20-5-3-4-18(27-20)21-29-26-15-31(21)10-1-2-13-33-19/h3-7,14-15H,1-2,8-13H2,(H,27,28,32)
InChIKeyGVUJOQQDCVTNIN-UHFFFAOYSA-N
MW454.48 g/mol
LogP4.00
Rot. Bonds1

About 15-(4,4-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-(4,4-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 142411819) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 15-(4,4-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-(4,4-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 CID142411819
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name15-(4,4-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(N3CCC(F)(F)CC3)cc21
InChIInChI=1S/C23H24F2N6O2/c24-23(25)8-11-30(12-9-23)16-6-7-19-17(14-16)22(32)28-20-5-3-4-18(27-20)21-29-26-15-31(21)10-1-2-13-33-19/h3-7,14-15H,1-2,8-13H2,(H,27,28,32)
InChIKeyGVUJOQQDCVTNIN-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-(4,4-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-(4,4-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-(4,4-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 142411819) is 15-(4,4-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-(4,4-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-(4,4-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(N3CCC(F)(F)CC3)cc21.
What is the InChIKey of 15-(4,4-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 GVUJOQQDCVTNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c24-23(25)8-11-30(12-9-23)16-6-7-19-17(14-16)22(32)28-20-5-3-4-18(27-20)21-29-26-15-31(21)10-1-2-13-33-19/h3-7,14-15H,1-2,8-13H2,(H,27,28,32).
What are the key properties of 15-(4,4-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-(4,4-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-(4,4-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 142411819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).