(6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione

C18H15FN6O4 — CID 54670445

IUPAC(6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione
SMILESO=C1NCCCOc2ncc(F)cc2[C@H]2COC(=O)N2c2ccn3ncc1c3n2
InChIInChI=1S/C18H15FN6O4/c19-10-6-11-13-9-29-18(27)25(13)14-2-4-24-15(23-14)12(8-22-24)16(26)20-3-1-5-28-17(11)21-7-10/h2,4,6-8,13H,1,3,5,9H2,(H,20,26)/t13-/m1/s1
InChIKeyHODOGORARXFPKU-CYBMUJFWSA-N
MW398.35 g/mol
LogP1.47
Rot. Bonds

About (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione

(6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione (PubChem CID 54670445) has the molecular formula C18H15FN6O4 and a molecular weight of 398.35 g/mol. Its IUPAC name is (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione.

Molecular Properties

Compound Name(6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione
PubChem CID54670445
Molecular FormulaC18H15FN6O4
Molecular Weight398.35 g/mol
Exact Mass398.11
IUPAC Name(6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione
SMILESO=C1NCCCOc2ncc(F)cc2[C@H]2COC(=O)N2c2ccn3ncc1c3n2
InChIInChI=1S/C18H15FN6O4/c19-10-6-11-13-9-29-18(27)25(13)14-2-4-24-15(23-14)12(8-22-24)16(26)20-3-1-5-28-17(11)21-7-10/h2,4,6-8,13H,1,3,5,9H2,(H,20,26)/t13-/m1/s1
InChIKeyHODOGORARXFPKU-CYBMUJFWSA-N
XLogP1.47
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione?
The IUPAC name of (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione (CID 54670445) is (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione.
What is the SMILES notation for (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione?
The canonical SMILES for (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione is O=C1NCCCOc2ncc(F)cc2[C@H]2COC(=O)N2c2ccn3ncc1c3n2.
What is the InChIKey of (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione?
The InChIKey is HODOGORARXFPKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H15FN6O4/c19-10-6-11-13-9-29-18(27)25(13)14-2-4-24-15(23-14)12(8-22-24)16(26)20-3-1-5-28-17(11)21-7-10/h2,4,6-8,13H,1,3,5,9H2,(H,20,26)/t13-/m1/s1.
What are the key properties of (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione?
(6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione has a molecular weight of 398.35 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-fluoro-4,13-dioxa-2,11,17,21,22,25-hexazapentacyclo[17.5.2.02,6.07,12.022,26]hexacosa-1(25),7(12),8,10,19(26),20,23-heptaene-3,18-dione is sourced from PubChem (CID 54670445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).