(6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one

C20H22FN6O+ — CID 168795623

IUPAC(6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one
SMILESC[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2cc[n+]3c(n2)C(C=N3)C(=O)N1
InChIInChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,15,17H,2-5,7H2,1H3/p+1/t12-,15?,17-/m1/s1
InChIKeyXAEBXQHVFJYJAD-XURPUJGUSA-O
MW381.44 g/mol
LogP1.63
Rot. Bonds

About (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one

(6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one (PubChem CID 168795623) has the molecular formula C20H22FN6O+ and a molecular weight of 381.44 g/mol. Its IUPAC name is (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one.

Molecular Properties

Compound Name(6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one
PubChem CID168795623
Molecular FormulaC20H22FN6O+
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name(6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one
SMILESC[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2cc[n+]3c(n2)C(C=N3)C(=O)N1
InChIInChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,15,17H,2-5,7H2,1H3/p+1/t12-,15?,17-/m1/s1
InChIKeyXAEBXQHVFJYJAD-XURPUJGUSA-O
XLogP1.63
TPSA74.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one?
The IUPAC name of (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one (CID 168795623) is (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one.
What is the SMILES notation for (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one?
The canonical SMILES for (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one is C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2cc[n+]3c(n2)C(C=N3)C(=O)N1.
What is the InChIKey of (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one?
The InChIKey is XAEBXQHVFJYJAD-XURPUJGUSA-O. The full InChI is InChI=1S/C20H21FN6O/c1-12-4-5-16-14(9-13(21)10-22-16)17-3-2-7-26(17)18-6-8-27-19(25-18)15(11-23-27)20(28)24-12/h6,8-12,15,17H,2-5,7H2,1H3/p+1/t12-,15?,17-/m1/s1.
What are the key properties of (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one?
(6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one has a molecular weight of 381.44 g/mol, XLogP of 1.63, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,15R)-9-fluoro-15-methyl-2,11,16,20,24-pentaza-21-azoniapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,19,21(25),22-heptaen-17-one is sourced from PubChem (CID 168795623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).