(6R)-6-ethyl-9,15-difluoro-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

C21H22F2N6O2 — CID 139552530

IUPAC(6R)-6-ethyl-9,15-difluoro-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
SMILESCC[C@]12CCCN1c1ccn3ncc(c3n1)C(=O)NCC(F)COc1ncc(F)cc12
InChIInChI=1S/C21H22F2N6O2/c1-2-21-5-3-6-28(21)17-4-7-29-18(27-17)15(11-26-29)19(30)24-10-14(23)12-31-20-16(21)8-13(22)9-25-20/h4,7-9,11,14H,2-3,5-6,10,12H2,1H3,(H,24,30)/t14?,21-/m1/s1
InChIKeySQKZEWDVAPJKEL-OKKPIIHCSA-N
MW428.44 g/mol
LogP2.63
Rot. Bonds1

About (6R)-6-ethyl-9,15-difluoro-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)-6-ethyl-9,15-difluoro-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 139552530) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is (6R)-6-ethyl-9,15-difluoro-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)-6-ethyl-9,15-difluoro-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 CID139552530
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Name(6R)-6-ethyl-9,15-difluoro-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
SMILESCC[C@]12CCCN1c1ccn3ncc(c3n1)C(=O)NCC(F)COc1ncc(F)cc12
InChIInChI=1S/C21H22F2N6O2/c1-2-21-5-3-6-28(21)17-4-7-29-18(27-17)15(11-26-29)19(30)24-10-14(23)12-31-20-16(21)8-13(22)9-25-20/h4,7-9,11,14H,2-3,5-6,10,12H2,1H3,(H,24,30)/t14?,21-/m1/s1
InChIKeySQKZEWDVAPJKEL-OKKPIIHCSA-N
XLogP2.63
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6R)-6-ethyl-9,15-difluoro-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)-6-ethyl-9,15-difluoro-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)-6-ethyl-9,15-difluoro-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 139552530) is (6R)-6-ethyl-9,15-difluoro-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)-6-ethyl-9,15-difluoro-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)-6-ethyl-9,15-difluoro-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 CC[C@]12CCCN1c1ccn3ncc(c3n1)C(=O)NCC(F)COc1ncc(F)cc12.
What is the InChIKey of (6R)-6-ethyl-9,15-difluoro-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 SQKZEWDVAPJKEL-OKKPIIHCSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-2-21-5-3-6-28(21)17-4-7-29-18(27-17)15(11-26-29)19(30)24-10-14(23)12-31-20-16(21)8-13(22)9-25-20/h4,7-9,11,14H,2-3,5-6,10,12H2,1H3,(H,24,30)/t14?,21-/m1/s1.
What are the key properties of (6R)-6-ethyl-9,15-difluoro-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)-6-ethyl-9,15-difluoro-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 428.44 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-ethyl-9,15-difluoro-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 139552530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).