(6R)-9-fluoro-15,15-dimethyl-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

C21H23FN6O — CID 54670357

IUPAC(6R)-9-fluoro-15,15-dimethyl-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
SMILESCC1(C)CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C21H23FN6O/c1-21(2)7-5-16-14(10-13(22)11-23-16)17-4-3-8-27(17)18-6-9-28-19(25-18)15(12-24-28)20(29)26-21/h6,9-12,17H,3-5,7-8H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyPUUWPWARGQMEQN-QGZVFWFLSA-N
MW394.45 g/mol
LogP3.06
Rot. Bonds

About (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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 54670357) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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 CID54670357
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name(6R)-9-fluoro-15,15-dimethyl-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
SMILESCC1(C)CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1
InChIInChI=1S/C21H23FN6O/c1-21(2)7-5-16-14(10-13(22)11-23-16)17-4-3-8-27(17)18-6-9-28-19(25-18)15(12-24-28)20(29)26-21/h6,9-12,17H,3-5,7-8H2,1-2H3,(H,26,29)/t17-/m1/s1
InChIKeyPUUWPWARGQMEQN-QGZVFWFLSA-N
XLogP3.06
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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-15,15-dimethyl-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 54670357) is (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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-15,15-dimethyl-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 CC1(C)CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1.
What is the InChIKey of (6R)-9-fluoro-15,15-dimethyl-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 PUUWPWARGQMEQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-21(2)7-5-16-14(10-13(22)11-23-16)17-4-3-8-27(17)18-6-9-28-19(25-18)15(12-24-28)20(29)26-21/h6,9-12,17H,3-5,7-8H2,1-2H3,(H,26,29)/t17-/m1/s1.
What are the key properties of (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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 394.45 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-15,15-dimethyl-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 54670357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).