(6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione

C21H23FN6O2 — CID 54670354

IUPAC(6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
SMILESCC1(C)CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cn(c2=O)C1
InChIInChI=1S/C21H23FN6O2/c1-21(2)11-23-19(29)15-9-24-28-7-5-17(25-18(15)28)27-6-3-4-16(27)14-8-13(22)10-26(12-21)20(14)30/h5,7-10,16H,3-4,6,11-12H2,1-2H3,(H,23,29)/t16-/m1/s1
InChIKeyJPFKIYMOMOJXMF-MRXNPFEDSA-N
MW410.45 g/mol
LogP2.14
Rot. Bonds

About (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione

(6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione (PubChem CID 54670354) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione.

Molecular Properties

Compound Name(6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
PubChem CID54670354
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione
SMILESCC1(C)CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cn(c2=O)C1
InChIInChI=1S/C21H23FN6O2/c1-21(2)11-23-19(29)15-9-24-28-7-5-17(25-18(15)28)27-6-3-4-16(27)14-8-13(22)10-26(12-21)20(14)30/h5,7-10,16H,3-4,6,11-12H2,1-2H3,(H,23,29)/t16-/m1/s1
InChIKeyJPFKIYMOMOJXMF-MRXNPFEDSA-N
XLogP2.14
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione?
The IUPAC name of (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione (CID 54670354) is (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione.
What is the SMILES notation for (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione?
The canonical SMILES for (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione is CC1(C)CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cn(c2=O)C1.
What is the InChIKey of (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione?
The InChIKey is JPFKIYMOMOJXMF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-21(2)11-23-19(29)15-9-24-28-7-5-17(25-18(15)28)27-6-3-4-16(27)14-8-13(22)10-26(12-21)20(14)30/h5,7-10,16H,3-4,6,11-12H2,1-2H3,(H,23,29)/t16-/m1/s1.
What are the key properties of (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione?
(6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione has a molecular weight of 410.45 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-13,13-dimethyl-2,11,15,19,20,23-hexazapentacyclo[15.5.2.17,11.02,6.020,24]pentacosa-1(23),7,9,17(24),18,21-hexaene-16,25-dione is sourced from PubChem (CID 54670354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).