(6R)-9-fluoro-13-oxa-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-heptaen-18-one

C19H19FN6O2 — CID 86691719

IUPAC(6R)-9-fluoro-13-oxa-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-heptaen-18-one
SMILESO=C1NCCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C19H19FN6O2/c20-12-9-13-15-3-1-6-25(15)16-4-7-26-17(24-16)14(11-23-26)18(27)21-5-2-8-28-19(13)22-10-12/h4,7,9-11,15H,1-3,5-6,8H2,(H,21,27)/t15-/m1/s1
InChIKeyDTCJOPXFZUJREL-OAHLLOKOSA-N
MW382.40 g/mol
LogP2.12
Rot. Bonds

About (6R)-9-fluoro-13-oxa-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-heptaen-18-one

(6R)-9-fluoro-13-oxa-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-heptaen-18-one (PubChem CID 86691719) has the molecular formula C19H19FN6O2 and a molecular weight of 382.40 g/mol. Its IUPAC name is (6R)-9-fluoro-13-oxa-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-heptaen-18-one.

Molecular Properties

Compound Name(6R)-9-fluoro-13-oxa-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-heptaen-18-one
PubChem CID86691719
Molecular FormulaC19H19FN6O2
Molecular Weight382.40 g/mol
Exact Mass382.16
IUPAC Name(6R)-9-fluoro-13-oxa-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-heptaen-18-one
SMILESO=C1NCCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C19H19FN6O2/c20-12-9-13-15-3-1-6-25(15)16-4-7-26-17(24-16)14(11-23-26)18(27)21-5-2-8-28-19(13)22-10-12/h4,7,9-11,15H,1-3,5-6,8H2,(H,21,27)/t15-/m1/s1
InChIKeyDTCJOPXFZUJREL-OAHLLOKOSA-N
XLogP2.12
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-13-oxa-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-heptaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-13-oxa-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-heptaen-18-one?
The IUPAC name of (6R)-9-fluoro-13-oxa-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-heptaen-18-one (CID 86691719) is (6R)-9-fluoro-13-oxa-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-heptaen-18-one.
What is the SMILES notation for (6R)-9-fluoro-13-oxa-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-heptaen-18-one?
The canonical SMILES for (6R)-9-fluoro-13-oxa-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-heptaen-18-one is O=C1NCCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2.
What is the InChIKey of (6R)-9-fluoro-13-oxa-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-heptaen-18-one?
The InChIKey is DTCJOPXFZUJREL-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H19FN6O2/c20-12-9-13-15-3-1-6-25(15)16-4-7-26-17(24-16)14(11-23-26)18(27)21-5-2-8-28-19(13)22-10-12/h4,7,9-11,15H,1-3,5-6,8H2,(H,21,27)/t15-/m1/s1.
What are the key properties of (6R)-9-fluoro-13-oxa-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-heptaen-18-one?
(6R)-9-fluoro-13-oxa-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-heptaen-18-one has a molecular weight of 382.40 g/mol, XLogP of 2.12, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-13-oxa-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-heptaen-18-one is sourced from PubChem (CID 86691719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).