(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one

C20H19FN6O — CID 142589513

IUPAC(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one
SMILESC[C@@H]1/C=C\c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H19FN6O/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/h4-6,8-12,17H,2-3,7H2,1H3,(H,24,28)/b5-4-/t12-,17-/m1/s1
InChIKeyHGKUTLCMQGGOHZ-BWDYTYLZSA-N
MW378.41 g/mol
LogP2.75
Rot. Bonds

About (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one

(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one (PubChem CID 142589513) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one.

Molecular Properties

Compound Name(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one
PubChem CID142589513
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one
SMILESC[C@@H]1/C=C\c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C20H19FN6O/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/h4-6,8-12,17H,2-3,7H2,1H3,(H,24,28)/b5-4-/t12-,17-/m1/s1
InChIKeyHGKUTLCMQGGOHZ-BWDYTYLZSA-N
XLogP2.75
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one?
The IUPAC name of (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one (CID 142589513) is (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one.
What is the SMILES notation for (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one?
The canonical SMILES for (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one is C[C@@H]1/C=C\c2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one?
The InChIKey is HGKUTLCMQGGOHZ-BWDYTYLZSA-N. The full InChI is InChI=1S/C20H19FN6O/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/h4-6,8-12,17H,2-3,7H2,1H3,(H,24,28)/b5-4-/t12-,17-/m1/s1.
What are the key properties of (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one?
(6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one has a molecular weight of 378.41 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13E,15R)-9-fluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,13,18(25),19,22-octaen-17-one is sourced from PubChem (CID 142589513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).