(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one

C26H25FN8O2 — CID 142412001

IUPAC(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
SMILESCN1CCn2ncc(-c3cc4c(cc3F)OCC/C=C\Cn3cnnc3-c3cccc(n3)NC4=O)c2C1
InChIInChI=1S/C26H25FN8O2/c1-33-9-10-35-22(15-33)19(14-29-35)17-12-18-23(13-20(17)27)37-11-4-2-3-8-34-16-28-32-25(34)21-6-5-7-24(30-21)31-26(18)36/h2-3,5-7,12-14,16H,4,8-11,15H2,1H3,(H,30,31,36)/b3-2-
InChIKeyVXHDPGZCOKBPRH-IHWYPQMZSA-N
MW500.54 g/mol
LogP3.38
Rot. Bonds1

About (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one

(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one (PubChem CID 142412001) has the molecular formula C26H25FN8O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one.

Molecular Properties

Compound Name(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
PubChem CID142412001
Molecular FormulaC26H25FN8O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one
SMILESCN1CCn2ncc(-c3cc4c(cc3F)OCC/C=C\Cn3cnnc3-c3cccc(n3)NC4=O)c2C1
InChIInChI=1S/C26H25FN8O2/c1-33-9-10-35-22(15-33)19(14-29-35)17-12-18-23(13-20(17)27)37-11-4-2-3-8-34-16-28-32-25(34)21-6-5-7-24(30-21)31-26(18)36/h2-3,5-7,12-14,16H,4,8-11,15H2,1H3,(H,30,31,36)/b3-2-
InChIKeyVXHDPGZCOKBPRH-IHWYPQMZSA-N
XLogP3.38
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.54
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The IUPAC name of (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one (CID 142412001) is (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one.
What is the SMILES notation for (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The canonical SMILES for (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one is CN1CCn2ncc(-c3cc4c(cc3F)OCC/C=C\Cn3cnnc3-c3cccc(n3)NC4=O)c2C1.
What is the InChIKey of (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
The InChIKey is VXHDPGZCOKBPRH-IHWYPQMZSA-N. The full InChI is InChI=1S/C26H25FN8O2/c1-33-9-10-35-22(15-33)19(14-29-35)17-12-18-23(13-20(17)27)37-11-4-2-3-8-34-16-28-32-25(34)21-6-5-7-24(30-21)31-26(18)36/h2-3,5-7,12-14,16H,4,8-11,15H2,1H3,(H,30,31,36)/b3-2-.
What are the key properties of (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one?
(8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one has a molecular weight of 500.54 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-15-fluoro-16-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-12-oxa-3,4,6,20,25-pentazatetracyclo[19.3.1.02,6.013,18]pentacosa-1(25),2,4,8,13(18),14,16,21,23-nonaen-19-one is sourced from PubChem (CID 142412001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).