(3S,7R)-12-fluoro-18,18-dihydroxy-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

C21H21FN6O5 — CID 146662748

IUPAC(3S,7R)-12-fluoro-18,18-dihydroxy-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(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12
InChIInChI=1S/C21H21FN6O5/c22-12-4-11-7-27-14-2-1-3-15(14)33-16-8-28-17(26-18(16)27)13(6-25-28)19(29)24-9-21(30,31)10-32-20(11)23-5-12/h4-6,8,14-15,30-31H,1-3,7,9-10H2,(H,24,29)/t14-,15+/m1/s1
InChIKeyWOVKAJQUBRLTGC-CABCVRRESA-N
MW456.43 g/mol
LogP0.39
Rot. Bonds

About (3S,7R)-12-fluoro-18,18-dihydroxy-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-18,18-dihydroxy-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 146662748) has the molecular formula C21H21FN6O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is (3S,7R)-12-fluoro-18,18-dihydroxy-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-18,18-dihydroxy-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 CID146662748
Molecular FormulaC21H21FN6O5
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Name(3S,7R)-12-fluoro-18,18-dihydroxy-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(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12
InChIInChI=1S/C21H21FN6O5/c22-12-4-11-7-27-14-2-1-3-15(14)33-16-8-28-17(26-18(16)27)13(6-25-28)19(29)24-9-21(30,31)10-32-20(11)23-5-12/h4-6,8,14-15,30-31H,1-3,7,9-10H2,(H,24,29)/t14-,15+/m1/s1
InChIKeyWOVKAJQUBRLTGC-CABCVRRESA-N
XLogP0.39
TPSA134.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3S,7R)-12-fluoro-18,18-dihydroxy-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-18,18-dihydroxy-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-18,18-dihydroxy-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 146662748) is (3S,7R)-12-fluoro-18,18-dihydroxy-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-18,18-dihydroxy-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-18,18-dihydroxy-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(O)(O)COc2ncc(F)cc2CN2c3nc4c1cnn4cc3O[C@H]1CCC[C@H]12.
What is the InChIKey of (3S,7R)-12-fluoro-18,18-dihydroxy-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 WOVKAJQUBRLTGC-CABCVRRESA-N. The full InChI is InChI=1S/C21H21FN6O5/c22-12-4-11-7-27-14-2-1-3-15(14)33-16-8-28-17(26-18(16)27)13(6-25-28)19(29)24-9-21(30,31)10-32-20(11)23-5-12/h4-6,8,14-15,30-31H,1-3,7,9-10H2,(H,24,29)/t14-,15+/m1/s1.
What are the key properties of (3S,7R)-12-fluoro-18,18-dihydroxy-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-18,18-dihydroxy-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 456.43 g/mol, XLogP of 0.39, 0 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-12-fluoro-18,18-dihydroxy-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 146662748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).