(6R,13S)-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

C19H19FN6O3 — CID 70169989

IUPAC(6R,13S)-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
SMILESO=C1NC[C@H](O)Cn2cc(F)cc(c2=O)[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C19H19FN6O3/c20-11-6-13-15-2-1-4-25(15)16-3-5-26-17(23-16)14(8-22-26)18(28)21-7-12(27)10-24(9-11)19(13)29/h3,5-6,8-9,12,15,27H,1-2,4,7,10H2,(H,21,28)/t12-,15+/m0/s1
InChIKeyUHWGZELMUUQSBI-SWLSCSKDSA-N
MW398.40 g/mol
LogP0.48
Rot. Bonds

About (6R,13S)-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

(6R,13S)-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 (PubChem CID 70169989) has the molecular formula C19H19FN6O3 and a molecular weight of 398.40 g/mol. Its IUPAC name is (6R,13S)-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.

Molecular Properties

Compound Name(6R,13S)-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
PubChem CID70169989
Molecular FormulaC19H19FN6O3
Molecular Weight398.40 g/mol
Exact Mass398.15
IUPAC Name(6R,13S)-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
SMILESO=C1NC[C@H](O)Cn2cc(F)cc(c2=O)[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C19H19FN6O3/c20-11-6-13-15-2-1-4-25(15)16-3-5-26-17(23-16)14(8-22-26)18(28)21-7-12(27)10-24(9-11)19(13)29/h3,5-6,8-9,12,15,27H,1-2,4,7,10H2,(H,21,28)/t12-,15+/m0/s1
InChIKeyUHWGZELMUUQSBI-SWLSCSKDSA-N
XLogP0.48
TPSA104.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6R,13S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,13S)-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?
The IUPAC name of (6R,13S)-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 70169989) is (6R,13S)-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.
What is the SMILES notation for (6R,13S)-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?
The canonical SMILES for (6R,13S)-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 is O=C1NC[C@H](O)Cn2cc(F)cc(c2=O)[C@H]2CCCN2c2ccn3ncc1c3n2.
What is the InChIKey of (6R,13S)-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?
The InChIKey is UHWGZELMUUQSBI-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H19FN6O3/c20-11-6-13-15-2-1-4-25(15)16-3-5-26-17(23-16)14(8-22-26)18(28)21-7-12(27)10-24(9-11)19(13)29/h3,5-6,8-9,12,15,27H,1-2,4,7,10H2,(H,21,28)/t12-,15+/m0/s1.
What are the key properties of (6R,13S)-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?
(6R,13S)-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 has a molecular weight of 398.40 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,13S)-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 is sourced from PubChem (CID 70169989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).