(13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one

C20H20FN5O — CID 166632217

IUPAC(13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)N2CCC(CC2)c2ccc(F)cc21
InChIInChI=1S/C20H20FN5O/c1-12-16-10-14(21)2-3-15(16)13-4-7-25(8-5-13)20(27)17-11-22-26-9-6-18(23-12)24-19(17)26/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyHNYSFYNVVSDXSF-GFCCVEGCSA-N
MW365.41 g/mol
LogP3.37
Rot. Bonds

About (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one

(13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one (PubChem CID 166632217) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one.

Molecular Properties

Compound Name(13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one
PubChem CID166632217
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name(13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one
SMILESC[C@H]1Nc2ccn3ncc(c3n2)C(=O)N2CCC(CC2)c2ccc(F)cc21
InChIInChI=1S/C20H20FN5O/c1-12-16-10-14(21)2-3-15(16)13-4-7-25(8-5-13)20(27)17-11-22-26-9-6-18(23-12)24-19(17)26/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,23,24)/t12-/m1/s1
InChIKeyHNYSFYNVVSDXSF-GFCCVEGCSA-N
XLogP3.37
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one?
The IUPAC name of (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one (CID 166632217) is (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one.
What is the SMILES notation for (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one?
The canonical SMILES for (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one is C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N2CCC(CC2)c2ccc(F)cc21.
What is the InChIKey of (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one?
The InChIKey is HNYSFYNVVSDXSF-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H20FN5O/c1-12-16-10-14(21)2-3-15(16)13-4-7-25(8-5-13)20(27)17-11-22-26-9-6-18(23-12)24-19(17)26/h2-3,6,9-13H,4-5,7-8H2,1H3,(H,23,24)/t12-/m1/s1.
What are the key properties of (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one?
(13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one has a molecular weight of 365.41 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-10-fluoro-13-methyl-3,14,18,19,22-pentazapentacyclo[13.5.2.23,6.07,12.018,21]tetracosa-1(21),7(12),8,10,15(22),16,19-heptaen-2-one is sourced from PubChem (CID 166632217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).