(16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one

C19H20FN7O2 — CID 142589459

IUPAC(16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
SMILESC[C@@H]1CCOc2ncc(F)cc2N2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C19H20FN7O2/c1-12-4-8-29-19-15(9-13(20)10-21-19)26-5-2-6-27(26)16-3-7-25-17(24-16)14(11-22-25)18(28)23-12/h3,7,9-12H,2,4-6,8H2,1H3,(H,23,28)/t12-/m1/s1
InChIKeyYRMGDWZFRRHMFJ-GFCCVEGCSA-N
MW397.41 g/mol
LogP1.80
Rot. Bonds

About (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one

(16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one (PubChem CID 142589459) has the molecular formula C19H20FN7O2 and a molecular weight of 397.41 g/mol. Its IUPAC name is (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one.

Molecular Properties

Compound Name(16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
PubChem CID142589459
Molecular FormulaC19H20FN7O2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name(16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one
SMILESC[C@@H]1CCOc2ncc(F)cc2N2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C19H20FN7O2/c1-12-4-8-29-19-15(9-13(20)10-21-19)26-5-2-6-27(26)16-3-7-25-17(24-16)14(11-22-25)18(28)23-12/h3,7,9-12H,2,4-6,8H2,1H3,(H,23,28)/t12-/m1/s1
InChIKeyYRMGDWZFRRHMFJ-GFCCVEGCSA-N
XLogP1.80
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The IUPAC name of (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one (CID 142589459) is (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one.
What is the SMILES notation for (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The canonical SMILES for (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one is C[C@@H]1CCOc2ncc(F)cc2N2CCCN2c2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
The InChIKey is YRMGDWZFRRHMFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20FN7O2/c1-12-4-8-29-19-15(9-13(20)10-21-19)26-5-2-6-27(26)16-3-7-25-17(24-16)14(11-22-25)18(28)23-12/h3,7,9-12H,2,4-6,8H2,1H3,(H,23,28)/t12-/m1/s1.
What are the key properties of (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one?
(16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one has a molecular weight of 397.41 g/mol, XLogP of 1.80, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-9-fluoro-16-methyl-13-oxa-2,6,11,17,21,22,25-heptazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaen-18-one is sourced from PubChem (CID 142589459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).