(8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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

C26H27FN8O2 — CID 153284381

IUPAC(8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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
SMILESC[C@H]1CCOc2cc(F)c(-c3cnn4c3CN(C)CC4)cc2C(=O)Nc2cccc(n2)-c2nncn2C1
InChIInChI=1S/C26H27FN8O2/c1-16-6-9-37-23-11-20(27)17(19-12-29-35-8-7-33(2)14-22(19)35)10-18(23)26(36)31-24-5-3-4-21(30-24)25-32-28-15-34(25)13-16/h3-5,10-12,15-16H,6-9,13-14H2,1-2H3,(H,30,31,36)/t16-/m0/s1
InChIKeyKVSBPIRUZMLIPW-INIZCTEOSA-N
MW502.55 g/mol
LogP3.46
Rot. Bonds1

About (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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

(8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 153284381) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 Name(8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 CID153284381
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name(8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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
SMILESC[C@H]1CCOc2cc(F)c(-c3cnn4c3CN(C)CC4)cc2C(=O)Nc2cccc(n2)-c2nncn2C1
InChIInChI=1S/C26H27FN8O2/c1-16-6-9-37-23-11-20(27)17(19-12-29-35-8-7-33(2)14-22(19)35)10-18(23)26(36)31-24-5-3-4-21(30-24)25-32-28-15-34(25)13-16/h3-5,10-12,15-16H,6-9,13-14H2,1-2H3,(H,30,31,36)/t16-/m0/s1
InChIKeyKVSBPIRUZMLIPW-INIZCTEOSA-N
XLogP3.46
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 153284381) is (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 C[C@H]1CCOc2cc(F)c(-c3cnn4c3CN(C)CC4)cc2C(=O)Nc2cccc(n2)-c2nncn2C1.
What is the InChIKey of (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 KVSBPIRUZMLIPW-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-16-6-9-37-23-11-20(27)17(19-12-29-35-8-7-33(2)14-22(19)35)10-18(23)26(36)31-24-5-3-4-21(30-24)25-32-28-15-34(25)13-16/h3-5,10-12,15-16H,6-9,13-14H2,1-2H3,(H,30,31,36)/t16-/m0/s1.
What are the key properties of (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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?
(8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 502.55 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-14-fluoro-8-methyl-15-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-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 153284381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).