(8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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

C26H27FN8O2 — CID 142411995

IUPAC(8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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
SMILESCN(C)CCn1cc(-c2cc3c(cc2F)OCC/C=C/Cn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C26H27FN8O2/c1-33(2)10-11-35-16-18(15-29-35)19-13-20-23(14-21(19)27)37-12-5-3-4-9-34-17-28-32-25(34)22-7-6-8-24(30-22)31-26(20)36/h3-4,6-8,13-17H,5,9-12H2,1-2H3,(H,30,31,36)/b4-3+
InChIKeyLBOSPCLNMAZISL-ONEGZZNKSA-N
MW502.55 g/mol
LogP3.50
Rot. Bonds4

About (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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

(8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 142411995) has the molecular formula C26H27FN8O2 and a molecular weight of 502.55 g/mol. Its IUPAC name is (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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(8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 CID142411995
Molecular FormulaC26H27FN8O2
Molecular Weight502.55 g/mol
Exact Mass502.22
IUPAC Name(8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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
SMILESCN(C)CCn1cc(-c2cc3c(cc2F)OCC/C=C/Cn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C26H27FN8O2/c1-33(2)10-11-35-16-18(15-29-35)19-13-20-23(14-21(19)27)37-12-5-3-4-9-34-17-28-32-25(34)22-7-6-8-24(30-22)31-26(20)36/h3-4,6-8,13-17H,5,9-12H2,1-2H3,(H,30,31,36)/b4-3+
InChIKeyLBOSPCLNMAZISL-ONEGZZNKSA-N
XLogP3.50
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 142411995) is (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 CN(C)CCn1cc(-c2cc3c(cc2F)OCC/C=C/Cn2cnnc2-c2cccc(n2)NC3=O)cn1.
What is the InChIKey of (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 LBOSPCLNMAZISL-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H27FN8O2/c1-33(2)10-11-35-16-18(15-29-35)19-13-20-23(14-21(19)27)37-12-5-3-4-9-34-17-28-32-25(34)22-7-6-8-24(30-22)31-26(20)36/h3-4,6-8,13-17H,5,9-12H2,1-2H3,(H,30,31,36)/b4-3+.
What are the key properties of (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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?
(8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 502.55 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-16-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-15-fluoro-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 142411995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).