(3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one

C22H23FN6O3 — CID 146662760

IUPAC(3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
SMILESC[C@@H]1CCOc2ncc(F)cc2CN2c3nc4c(cnn4cc3O[C@H]3CCC[C@H]32)C(=O)N1
InChIInChI=1S/C22H23FN6O3/c1-12-5-6-31-22-13(7-14(23)8-24-22)10-28-16-3-2-4-17(16)32-18-11-29-19(27-20(18)28)15(9-25-29)21(30)26-12/h7-9,11-12,16-17H,2-6,10H2,1H3,(H,26,30)/t12-,16-,17+/m1/s1
InChIKeyBVWMBEBAQDSZGN-JLZZUVOBSA-N
MW438.46 g/mol
LogP2.48
Rot. Bonds

About (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one

(3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one (PubChem CID 146662760) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one.

Molecular Properties

Compound Name(3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
PubChem CID146662760
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one
SMILESC[C@@H]1CCOc2ncc(F)cc2CN2c3nc4c(cnn4cc3O[C@H]3CCC[C@H]32)C(=O)N1
InChIInChI=1S/C22H23FN6O3/c1-12-5-6-31-22-13(7-14(23)8-24-22)10-28-16-3-2-4-17(16)32-18-11-29-19(27-20(18)28)15(9-25-29)21(30)26-12/h7-9,11-12,16-17H,2-6,10H2,1H3,(H,26,30)/t12-,16-,17+/m1/s1
InChIKeyBVWMBEBAQDSZGN-JLZZUVOBSA-N
XLogP2.48
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one?
The IUPAC name of (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one (CID 146662760) is (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one.
What is the SMILES notation for (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one?
The canonical SMILES for (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one is C[C@@H]1CCOc2ncc(F)cc2CN2c3nc4c(cnn4cc3O[C@H]3CCC[C@H]32)C(=O)N1.
What is the InChIKey of (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one?
The InChIKey is BVWMBEBAQDSZGN-JLZZUVOBSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-12-5-6-31-22-13(7-14(23)8-24-22)10-28-16-3-2-4-17(16)32-18-11-29-19(27-20(18)28)15(9-25-29)21(30)26-12/h7-9,11-12,16-17H,2-6,10H2,1H3,(H,26,30)/t12-,16-,17+/m1/s1.
What are the key properties of (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one?
(3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one has a molecular weight of 438.46 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,19R)-12-fluoro-19-methyl-2,16-dioxa-8,14,20,24,25,27-hexazahexacyclo[23.3.1.03,7.08,28.010,15.022,26]nonacosa-1(29),10(15),11,13,22(26),23,27-heptaen-21-one is sourced from PubChem (CID 146662760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).