14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C23H26FN7O2 — CID 142411865

IUPAC14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCN1CCN(c2cc3c(cc2F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)CC1
InChIInChI=1S/C23H26FN7O2/c1-29-8-10-30(11-9-29)19-13-16-20(14-17(19)24)33-12-3-2-7-31-15-25-28-22(31)18-5-4-6-21(26-18)27-23(16)32/h4-6,13-15H,2-3,7-12H2,1H3,(H,26,27,32)
InChIKeySEQCOCZRNFGXAH-UHFFFAOYSA-N
MW451.51 g/mol
LogP2.66
Rot. Bonds1

About 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 142411865) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID142411865
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCN1CCN(c2cc3c(cc2F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)CC1
InChIInChI=1S/C23H26FN7O2/c1-29-8-10-30(11-9-29)19-13-16-20(14-17(19)24)33-12-3-2-7-31-15-25-28-22(31)18-5-4-6-21(26-18)27-23(16)32/h4-6,13-15H,2-3,7-12H2,1H3,(H,26,27,32)
InChIKeySEQCOCZRNFGXAH-UHFFFAOYSA-N
XLogP2.66
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 142411865) is 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is CN1CCN(c2cc3c(cc2F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)CC1.
What is the InChIKey of 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is SEQCOCZRNFGXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-29-8-10-30(11-9-29)19-13-16-20(14-17(19)24)33-12-3-2-7-31-15-25-28-22(31)18-5-4-6-21(26-18)27-23(16)32/h4-6,13-15H,2-3,7-12H2,1H3,(H,26,27,32).
What are the key properties of 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 451.51 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-15-(4-methylpiperazin-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 142411865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).