(6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

C18H17FN6O2 — CID 70168943

IUPAC(6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESO=C1NCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C18H17FN6O2/c19-11-8-12-14-2-1-5-24(14)15-3-6-25-16(23-15)13(10-22-25)17(26)20-4-7-27-18(12)21-9-11/h3,6,8-10,14H,1-2,4-5,7H2,(H,20,26)/t14-/m1/s1
InChIKeyJPUUSJUGUJODFK-CQSZACIVSA-N
MW368.37 g/mol
LogP1.73
Rot. Bonds

About (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one

(6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (PubChem CID 70168943) has the molecular formula C18H17FN6O2 and a molecular weight of 368.37 g/mol. Its IUPAC name is (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.

Molecular Properties

Compound Name(6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
PubChem CID70168943
Molecular FormulaC18H17FN6O2
Molecular Weight368.37 g/mol
Exact Mass368.14
IUPAC Name(6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESO=C1NCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C18H17FN6O2/c19-11-8-12-14-2-1-5-24(14)15-3-6-25-16(23-15)13(10-22-25)17(26)20-4-7-27-18(12)21-9-11/h3,6,8-10,14H,1-2,4-5,7H2,(H,20,26)/t14-/m1/s1
InChIKeyJPUUSJUGUJODFK-CQSZACIVSA-N
XLogP1.73
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The IUPAC name of (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (CID 70168943) is (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one.
What is the SMILES notation for (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The canonical SMILES for (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is O=C1NCCOc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2.
What is the InChIKey of (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
The InChIKey is JPUUSJUGUJODFK-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17FN6O2/c19-11-8-12-14-2-1-5-24(14)15-3-6-25-16(23-15)13(10-22-25)17(26)20-4-7-27-18(12)21-9-11/h3,6,8-10,14H,1-2,4-5,7H2,(H,20,26)/t14-/m1/s1.
What are the key properties of (6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one?
(6R)-9-fluoro-13-oxa-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one has a molecular weight of 368.37 g/mol, XLogP of 1.73, 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-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one is sourced from PubChem (CID 70168943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).