15-(3,3-difluoropyrrolidin-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

C22H22F2N6O2 — CID 142412023

IUPAC15-(3,3-difluoropyrrolidin-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)C3)cc21
InChIInChI=1S/C22H22F2N6O2/c23-22(24)8-10-29(13-22)15-6-7-18-16(12-15)21(31)27-19-5-3-4-17(26-19)20-28-25-14-30(20)9-1-2-11-32-18/h3-7,12,14H,1-2,8-11,13H2,(H,26,27,31)
InChIKeyOANHTALYODEFAG-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.61
Rot. Bonds1

About 15-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 142412023) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 15-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 CID142412023
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name15-(3,3-difluoropyrrolidin-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)C3)cc21
InChIInChI=1S/C22H22F2N6O2/c23-22(24)8-10-29(13-22)15-6-7-18-16(12-15)21(31)27-19-5-3-4-17(26-19)20-28-25-14-30(20)9-1-2-11-32-18/h3-7,12,14H,1-2,8-11,13H2,(H,26,27,31)
InChIKeyOANHTALYODEFAG-UHFFFAOYSA-N
XLogP3.61
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.61
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-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-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 142412023) is 15-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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-difluoropyrrolidin-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)C3)cc21.
What is the InChIKey of 15-(3,3-difluoropyrrolidin-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 OANHTALYODEFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c23-22(24)8-10-29(13-22)15-6-7-18-16(12-15)21(31)27-19-5-3-4-17(26-19)20-28-25-14-30(20)9-1-2-11-32-18/h3-7,12,14H,1-2,8-11,13H2,(H,26,27,31).
What are the key properties of 15-(3,3-difluoropyrrolidin-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-difluoropyrrolidin-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 440.45 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3,3-difluoropyrrolidin-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 142412023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).