(3S,7R)-12,18,18-trifluoro-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

C21H19F3N6O3 — CID 146662761

IUPAC(3S,7R)-12,18,18-trifluoro-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
SMILESO=C1NCC(F)(F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12
InChIInChI=1S/C21H19F3N6O3/c22-12-4-11-7-29-14-2-1-3-15(14)33-16-8-30-17(28-18(16)29)13(6-27-30)19(31)26-9-21(23,24)10-32-20(11)25-5-12/h4-6,8,14-15H,1-3,7,9-10H2,(H,26,31)/t14-,15+/m1/s1
InChIKeyCTFNPAIIQAUJSJ-CABCVRRESA-N
MW460.42 g/mol
LogP2.34
Rot. Bonds

About (3S,7R)-12,18,18-trifluoro-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)-12,18,18-trifluoro-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 146662761) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is (3S,7R)-12,18,18-trifluoro-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)-12,18,18-trifluoro-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 CID146662761
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name(3S,7R)-12,18,18-trifluoro-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
SMILESO=C1NCC(F)(F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12
InChIInChI=1S/C21H19F3N6O3/c22-12-4-11-7-29-14-2-1-3-15(14)33-16-8-30-17(28-18(16)29)13(6-27-30)19(31)26-9-21(23,24)10-32-20(11)25-5-12/h4-6,8,14-15H,1-3,7,9-10H2,(H,26,31)/t14-,15+/m1/s1
InChIKeyCTFNPAIIQAUJSJ-CABCVRRESA-N
XLogP2.34
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,7R)-12,18,18-trifluoro-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)-12,18,18-trifluoro-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)-12,18,18-trifluoro-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 146662761) is (3S,7R)-12,18,18-trifluoro-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)-12,18,18-trifluoro-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)-12,18,18-trifluoro-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 O=C1NCC(F)(F)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.
What is the InChIKey of (3S,7R)-12,18,18-trifluoro-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 CTFNPAIIQAUJSJ-CABCVRRESA-N. The full InChI is InChI=1S/C21H19F3N6O3/c22-12-4-11-7-29-14-2-1-3-15(14)33-16-8-30-17(28-18(16)29)13(6-27-30)19(31)26-9-21(23,24)10-32-20(11)25-5-12/h4-6,8,14-15H,1-3,7,9-10H2,(H,26,31)/t14-,15+/m1/s1.
What are the key properties of (3S,7R)-12,18,18-trifluoro-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)-12,18,18-trifluoro-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 460.42 g/mol, XLogP of 2.34, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-12,18,18-trifluoro-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 146662761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).