(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

C19H18F2N6O2 — CID 70168826

IUPAC(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
SMILESO=C1NC[C@@H](F)Cn2cc(F)cc(c2=O)[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C19H18F2N6O2/c20-11-6-13-15-2-1-4-26(15)16-3-5-27-17(24-16)14(8-23-27)18(28)22-7-12(21)10-25(9-11)19(13)29/h3,5-6,8-9,12,15H,1-2,4,7,10H2,(H,22,28)/t12-,15-/m1/s1
InChIKeyCGHFNIXGLSTXOA-IUODEOHRSA-N
MW400.39 g/mol
LogP1.45
Rot. Bonds

About (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

(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 (PubChem CID 70168826) has the molecular formula C19H18F2N6O2 and a molecular weight of 400.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70168826
Molecular FormulaC19H18F2N6O2
Molecular Weight400.39 g/mol
Exact Mass400.15
IUPAC Name(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
SMILESO=C1NC[C@@H](F)Cn2cc(F)cc(c2=O)[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C19H18F2N6O2/c20-11-6-13-15-2-1-4-26(15)16-3-5-27-17(24-16)14(8-23-27)18(28)22-7-12(21)10-25(9-11)19(13)29/h3,5-6,8-9,12,15H,1-2,4,7,10H2,(H,22,28)/t12-,15-/m1/s1
InChIKeyCGHFNIXGLSTXOA-IUODEOHRSA-N
XLogP1.45
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
US9750744, Example 11
CID 130387547
US10118930, Example 101
CID 137018280
(6R)-9-fluoro-14-oxa-2,11,18,19,22-pentazapentacyclo[14.5.2.17,11.02,6.019,23]tetracosa-1(22),7,9,16(23),17,20-hexaene-15,24-dione
CID 70169716

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1NC[C@@H](F)Cn2cc(F)cc(c2=O)[C@H]2CCCN2c2ccn3ncc1c3n2.
What is the InChIKey of (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?
The InChIKey is CGHFNIXGLSTXOA-IUODEOHRSA-N. The full InChI is InChI=1S/C19H18F2N6O2/c20-11-6-13-15-2-1-4-26(15)16-3-5-27-17(24-16)14(8-23-27)18(28)22-7-12(21)10-25(9-11)19(13)29/h3,5-6,8-9,12,15H,1-2,4,7,10H2,(H,22,28)/t12-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 400.39 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70168826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).