5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one

C25H20F2N6O — CID 168776511

IUPAC5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one
SMILESCc1cnc2nc1Nc1ccccc1CCNC(=O)c1ccc(cc1F)-c1cnc(F)c(c1)N2
InChIInChI=1S/C25H20F2N6O/c1-14-12-30-25-32-21-11-17(13-29-22(21)27)16-6-7-18(19(26)10-16)24(34)28-9-8-15-4-2-3-5-20(15)31-23(14)33-25/h2-7,10-13H,8-9H2,1H3,(H,28,34)(H2,30,31,32,33)
InChIKeyMYQSCPCYNIQNAZ-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.90
Rot. Bonds

About 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one

5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one (PubChem CID 168776511) has the molecular formula C25H20F2N6O and a molecular weight of 458.47 g/mol. Its IUPAC name is 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one.

Molecular Properties

Compound Name5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one
PubChem CID168776511
Molecular FormulaC25H20F2N6O
Molecular Weight458.47 g/mol
Exact Mass458.17
IUPAC Name5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one
SMILESCc1cnc2nc1Nc1ccccc1CCNC(=O)c1ccc(cc1F)-c1cnc(F)c(c1)N2
InChIInChI=1S/C25H20F2N6O/c1-14-12-30-25-32-21-11-17(13-29-22(21)27)16-6-7-18(19(26)10-16)24(34)28-9-8-15-4-2-3-5-20(15)31-23(14)33-25/h2-7,10-13H,8-9H2,1H3,(H,28,34)(H2,30,31,32,33)
InChIKeyMYQSCPCYNIQNAZ-UHFFFAOYSA-N
XLogP4.90
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one?
The IUPAC name of 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one (CID 168776511) is 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one.
What is the SMILES notation for 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one?
The canonical SMILES for 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one is Cc1cnc2nc1Nc1ccccc1CCNC(=O)c1ccc(cc1F)-c1cnc(F)c(c1)N2.
What is the InChIKey of 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one?
The InChIKey is MYQSCPCYNIQNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O/c1-14-12-30-25-32-21-11-17(13-29-22(21)27)16-6-7-18(19(26)10-16)24(34)28-9-8-15-4-2-3-5-20(15)31-23(14)33-25/h2-7,10-13H,8-9H2,1H3,(H,28,34)(H2,30,31,32,33).
What are the key properties of 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one?
5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one has a molecular weight of 458.47 g/mol, XLogP of 4.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,25-difluoro-11-methyl-4,7,9,13,22,29-hexazapentacyclo[22.2.2.12,6.18,12.014,19]triaconta-1(26),2(30),3,5,8,10,12(29),14,16,18,24,27-dodecaen-23-one is sourced from PubChem (CID 168776511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).