(3S,7R)-12-fluoro-19,19-dimethyl-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

C23H25FN6O3 — CID 146662752

IUPAC(3S,7R)-12-fluoro-19,19-dimethyl-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
SMILESCC1(C)CCOc2ncc(F)cc2CN2c3nc4c(cnn4cc3O[C@H]3CCC[C@H]32)C(=O)N1
InChIInChI=1S/C23H25FN6O3/c1-23(2)6-7-32-22-13(8-14(24)9-25-22)11-29-16-4-3-5-17(16)33-18-12-30-19(27-20(18)29)15(10-26-30)21(31)28-23/h8-10,12,16-17H,3-7,11H2,1-2H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyYSIDQHISNQNOFP-SJORKVTESA-N
MW452.49 g/mol
LogP2.87
Rot. Bonds

About (3S,7R)-12-fluoro-19,19-dimethyl-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-fluoro-19,19-dimethyl-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 146662752) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is (3S,7R)-12-fluoro-19,19-dimethyl-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-fluoro-19,19-dimethyl-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 CID146662752
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name(3S,7R)-12-fluoro-19,19-dimethyl-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
SMILESCC1(C)CCOc2ncc(F)cc2CN2c3nc4c(cnn4cc3O[C@H]3CCC[C@H]32)C(=O)N1
InChIInChI=1S/C23H25FN6O3/c1-23(2)6-7-32-22-13(8-14(24)9-25-22)11-29-16-4-3-5-17(16)33-18-12-30-19(27-20(18)29)15(10-26-30)21(31)28-23/h8-10,12,16-17H,3-7,11H2,1-2H3,(H,28,31)/t16-,17+/m1/s1
InChIKeyYSIDQHISNQNOFP-SJORKVTESA-N
XLogP2.87
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,7R)-12-fluoro-19,19-dimethyl-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-fluoro-19,19-dimethyl-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-fluoro-19,19-dimethyl-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 146662752) is (3S,7R)-12-fluoro-19,19-dimethyl-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-fluoro-19,19-dimethyl-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-fluoro-19,19-dimethyl-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 CC1(C)CCOc2ncc(F)cc2CN2c3nc4c(cnn4cc3O[C@H]3CCC[C@H]32)C(=O)N1.
What is the InChIKey of (3S,7R)-12-fluoro-19,19-dimethyl-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 YSIDQHISNQNOFP-SJORKVTESA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-23(2)6-7-32-22-13(8-14(24)9-25-22)11-29-16-4-3-5-17(16)33-18-12-30-19(27-20(18)29)15(10-26-30)21(31)28-23/h8-10,12,16-17H,3-7,11H2,1-2H3,(H,28,31)/t16-,17+/m1/s1.
What are the key properties of (3S,7R)-12-fluoro-19,19-dimethyl-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-fluoro-19,19-dimethyl-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 452.49 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-12-fluoro-19,19-dimethyl-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 146662752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).