5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one

C24H27FN8O — CID 166870936

IUPAC5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one
SMILESCc1cnc2nc1Nc1cccc(c1)CCCNC(=O)N1CCN(CC1)c1cnc(F)c(c1)N2
InChIInChI=1S/C24H27FN8O/c1-16-14-28-23-30-20-13-19(15-27-21(20)25)32-8-10-33(11-9-32)24(34)26-7-3-5-17-4-2-6-18(12-17)29-22(16)31-23/h2,4,6,12-15H,3,5,7-11H2,1H3,(H,26,34)(H2,28,29,30,31)
InChIKeyURDXFCMNGAOSRZ-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.58
Rot. Bonds

About 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one

5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one (PubChem CID 166870936) has the molecular formula C24H27FN8O and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one.

Molecular Properties

Compound Name5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one
PubChem CID166870936
Molecular FormulaC24H27FN8O
Molecular Weight462.53 g/mol
Exact Mass462.23
IUPAC Name5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one
SMILESCc1cnc2nc1Nc1cccc(c1)CCCNC(=O)N1CCN(CC1)c1cnc(F)c(c1)N2
InChIInChI=1S/C24H27FN8O/c1-16-14-28-23-30-20-13-19(15-27-21(20)25)32-8-10-33(11-9-32)24(34)26-7-3-5-17-4-2-6-18(12-17)29-22(16)31-23/h2,4,6,12-15H,3,5,7-11H2,1H3,(H,26,34)(H2,28,29,30,31)
InChIKeyURDXFCMNGAOSRZ-UHFFFAOYSA-N
XLogP3.58
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one?
The IUPAC name of 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one (CID 166870936) is 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one.
What is the SMILES notation for 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one?
The canonical SMILES for 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one is Cc1cnc2nc1Nc1cccc(c1)CCCNC(=O)N1CCN(CC1)c1cnc(F)c(c1)N2.
What is the InChIKey of 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one?
The InChIKey is URDXFCMNGAOSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O/c1-16-14-28-23-30-20-13-19(15-27-21(20)25)32-8-10-33(11-9-32)24(34)26-7-3-5-17-4-2-6-18(12-17)29-22(16)31-23/h2,4,6,12-15H,3,5,7-11H2,1H3,(H,26,34)(H2,28,29,30,31).
What are the key properties of 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one?
5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one has a molecular weight of 462.53 g/mol, XLogP of 3.58, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-11-methyl-1,4,7,9,13,22,24,30-octazapentacyclo[22.2.2.12,6.18,12.114,18]hentriaconta-2(31),3,5,8,10,12(30),14,16,18(29)-nonaen-23-one is sourced from PubChem (CID 166870936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).