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

C18H18FN7O — CID 70169441

IUPAC(6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESO=C1NCCNc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C18H18FN7O/c19-11-8-12-14-2-1-6-25(14)15-3-7-26-17(24-15)13(10-23-26)18(27)21-5-4-20-16(12)22-9-11/h3,7-10,14H,1-2,4-6H2,(H,20,22)(H,21,27)/t14-/m1/s1
InChIKeyYKIRIKNYFFJZEN-CQSZACIVSA-N
MW367.39 g/mol
LogP1.76
Rot. Bonds

About (6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[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-2,11,13,16,20,21,24-heptazapentacyclo[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 70169441) has the molecular formula C18H18FN7O and a molecular weight of 367.39 g/mol. Its IUPAC name is (6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[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-2,11,13,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
PubChem CID70169441
Molecular FormulaC18H18FN7O
Molecular Weight367.39 g/mol
Exact Mass367.16
IUPAC Name(6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
SMILESO=C1NCCNc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2
InChIInChI=1S/C18H18FN7O/c19-11-8-12-14-2-1-6-25(14)15-3-7-26-17(24-15)13(10-23-26)18(27)21-5-4-20-16(12)22-9-11/h3,7-10,14H,1-2,4-6H2,(H,20,22)(H,21,27)/t14-/m1/s1
InChIKeyYKIRIKNYFFJZEN-CQSZACIVSA-N
XLogP1.76
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.39
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[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-2,11,13,16,20,21,24-heptazapentacyclo[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-2,11,13,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one (CID 70169441) is (6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[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-2,11,13,16,20,21,24-heptazapentacyclo[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-2,11,13,16,20,21,24-heptazapentacyclo[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=C1NCCNc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc1c3n2.
What is the InChIKey of (6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[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 YKIRIKNYFFJZEN-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18FN7O/c19-11-8-12-14-2-1-6-25(14)15-3-7-26-17(24-15)13(10-23-26)18(27)21-5-4-20-16(12)22-9-11/h3,7-10,14H,1-2,4-6H2,(H,20,22)(H,21,27)/t14-/m1/s1.
What are the key properties of (6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[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-2,11,13,16,20,21,24-heptazapentacyclo[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 367.39 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-2,11,13,16,20,21,24-heptazapentacyclo[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 70169441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).