(6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione

C21H23FN6O2 — CID 130387547

IUPAC(6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione
SMILESO=C1Cc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cn(c2=O)CCCCN1
InChIInChI=1S/C21H23FN6O2/c22-15-11-16-17-4-3-8-27(17)18-5-9-28-20(25-18)14(12-24-28)10-19(29)23-6-1-2-7-26(13-15)21(16)30/h5,9,11-13,17H,1-4,6-8,10H2,(H,23,29)/t17-/m1/s1
InChIKeyFJFHXTKNFJCMHC-QGZVFWFLSA-N
MW410.45 g/mol
LogP1.82
Rot. Bonds

About (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione

(6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione (PubChem CID 130387547) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione.

Molecular Properties

Compound Name(6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione
PubChem CID130387547
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione
SMILESO=C1Cc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cn(c2=O)CCCCN1
InChIInChI=1S/C21H23FN6O2/c22-15-11-16-17-4-3-8-27(17)18-5-9-28-20(25-18)14(12-24-28)10-19(29)23-6-1-2-7-26(13-15)21(16)30/h5,9,11-13,17H,1-4,6-8,10H2,(H,23,29)/t17-/m1/s1
InChIKeyFJFHXTKNFJCMHC-QGZVFWFLSA-N
XLogP1.82
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione with MolForge

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Related Compounds

Pyrazolo[1,5-a]pyrimidine derivative 18
CID 70169989
US11098060, Example 22
CID 137548344
US11098060, Example 24
CID 137548414
US11098060, Example 23
CID 137548749
(6R)-9-fluoro-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
CID 54670253
(6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
CID 54670354
(13E,14E,22R,31S,5S)-35-fluoro-5-methyl-31,32-dihydro-7-aza-1(5,3)-pyrazolo[1,5-a]pyrimidina-3(3,1)-pyridina-2(1,2)-pyrrolidinacyclooctaphane-32,8-dione
CID 54670441
(6R,13R)-9-fluoro-13-methyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
CID 54670442
(6R,13R)-9-fluoro-13-hydroxy-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
CID 70168470
(6R,13R)-9,13-difluoro-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
CID 70168826
9-Fluoro-13-hydroxy-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
CID 77788255
9-Fluoro-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
CID 76166141

Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione?
The IUPAC name of (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione (CID 130387547) is (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione.
What is the SMILES notation for (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione?
The canonical SMILES for (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione is O=C1Cc2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cn(c2=O)CCCCN1.
What is the InChIKey of (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione?
The InChIKey is FJFHXTKNFJCMHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23FN6O2/c22-15-11-16-17-4-3-8-27(17)18-5-9-28-20(25-18)14(12-24-28)10-19(29)23-6-1-2-7-26(13-15)21(16)30/h5,9,11-13,17H,1-4,6-8,10H2,(H,23,29)/t17-/m1/s1.
What are the key properties of (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione?
(6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione has a molecular weight of 410.45 g/mol, XLogP of 1.82, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-2,11,16,21,22,25-hexazapentacyclo[17.5.2.17,11.02,6.022,26]heptacosa-1(25),7,9,19(26),20,23-hexaene-17,27-dione is sourced from PubChem (CID 130387547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).