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

C21H23FN6O2 — CID 70170020

IUPAC(6R)-9-fluoro-15,15-dimethyl-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
SMILESCC1(C)CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cnc2OC1
InChIInChI=1S/C21H23FN6O2/c1-21(2)11-24-19(29)15-10-25-28-7-5-17(26-18(15)28)27-6-3-4-16(27)14-8-13(22)9-23-20(14)30-12-21/h5,7-10,16H,3-4,6,11-12H2,1-2H3,(H,24,29)/t16-/m1/s1
InChIKeyLTTXNEAUXULKJC-MRXNPFEDSA-N
MW410.45 g/mol
LogP2.75
Rot. Bonds

About (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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 70170020) has the molecular formula C21H23FN6O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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 CID70170020
Molecular FormulaC21H23FN6O2
Molecular Weight410.45 g/mol
Exact Mass410.19
IUPAC Name(6R)-9-fluoro-15,15-dimethyl-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
SMILESCC1(C)CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cnc2OC1
InChIInChI=1S/C21H23FN6O2/c1-21(2)11-24-19(29)15-10-25-28-7-5-17(26-18(15)28)27-6-3-4-16(27)14-8-13(22)9-23-20(14)30-12-21/h5,7-10,16H,3-4,6,11-12H2,1-2H3,(H,24,29)/t16-/m1/s1
InChIKeyLTTXNEAUXULKJC-MRXNPFEDSA-N
XLogP2.75
TPSA84.65 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 ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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-15,15-dimethyl-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 70170020) is (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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-15,15-dimethyl-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 CC1(C)CNC(=O)c2cnn3ccc(nc23)N2CCC[C@@H]2c2cc(F)cnc2OC1.
What is the InChIKey of (6R)-9-fluoro-15,15-dimethyl-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 LTTXNEAUXULKJC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23FN6O2/c1-21(2)11-24-19(29)15-10-25-28-7-5-17(26-18(15)28)27-6-3-4-16(27)14-8-13(22)9-23-20(14)30-12-21/h5,7-10,16H,3-4,6,11-12H2,1-2H3,(H,24,29)/t16-/m1/s1.
What are the key properties of (6R)-9-fluoro-15,15-dimethyl-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-15,15-dimethyl-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 410.45 g/mol, XLogP of 2.75, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-fluoro-15,15-dimethyl-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 70170020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).