(6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one

C21H22FN7O3 — CID 155449393

IUPAC(6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
SMILESCN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCC[C@H]3c3cc(F)cnc3O[C@H]2C1
InChIInChI=1S/C21H22FN7O3/c1-27-5-2-15-17(11-27)32-21-13(8-12(22)9-23-21)16-4-7-31-29(16)18-3-6-28-19(26-18)14(10-24-28)20(30)25-15/h3,6,8-10,15-17H,2,4-5,7,11H2,1H3,(H,25,30)/t15-,16+,17+/m1/s1
InChIKeyXILXKSMQOHRCJO-IKGGRYGDSA-N
MW439.45 g/mol
LogP1.34
Rot. Bonds

About (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one

(6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one (PubChem CID 155449393) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one.

Molecular Properties

Compound Name(6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
PubChem CID155449393
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name(6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one
SMILESCN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCC[C@H]3c3cc(F)cnc3O[C@H]2C1
InChIInChI=1S/C21H22FN7O3/c1-27-5-2-15-17(11-27)32-21-13(8-12(22)9-23-21)16-4-7-31-29(16)18-3-6-28-19(26-18)14(10-24-28)20(30)25-15/h3,6,8-10,15-17H,2,4-5,7,11H2,1H3,(H,25,30)/t15-,16+,17+/m1/s1
InChIKeyXILXKSMQOHRCJO-IKGGRYGDSA-N
XLogP1.34
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one with MolForge

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Related Compounds

(7S)-10-fluorospiro[14-oxa-2,5,12,17,21,22,25-heptazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
CID 146531007
(R)-N-cyclopropyl-5-(2-(5-fluoro-2-(2-morpholinoethoxy)phenyl)pyrrolidin-1-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500657
(7R)-10-fluorospiro[14-oxa-2,12,17,21,22,25-hexazapentacyclo[17.5.2.02,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaene-16,1'-cyclopropane]-18-one
CID 166635163
(16R)-10-fluoro-16-methyl-14-oxa-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.05,7.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one
CID 139553400
(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
(6R)-9-fluoro-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 86691719
(6R,15R)-9-fluoro-15-hydroxy-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 86691720
US11098060, Example 12
CID 137548209
US11098060, Example 9
CID 137548233
US11098060, Example 1
CID 137548234
US11098060, Example 2
CID 137548236
US11098060, Example 21
CID 137548340

Frequently Asked Questions

What is the IUPAC name of (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one?
The IUPAC name of (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one (CID 155449393) is (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one.
What is the SMILES notation for (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one?
The canonical SMILES for (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one is CN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCC[C@H]3c3cc(F)cnc3O[C@H]2C1.
What is the InChIKey of (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one?
The InChIKey is XILXKSMQOHRCJO-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H22FN7O3/c1-27-5-2-15-17(11-27)32-21-13(8-12(22)9-23-21)16-4-7-31-29(16)18-3-6-28-19(26-18)14(10-24-28)20(30)25-15/h3,6,8-10,15-17H,2,4-5,7,11H2,1H3,(H,25,30)/t15-,16+,17+/m1/s1.
What are the key properties of (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one?
(6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one has a molecular weight of 439.45 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,14S,19R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,20,24,25,28-heptazahexacyclo[20.5.2.02,6.07,12.014,19.025,29]nonacosa-1(28),7(12),8,10,22(29),23,26-heptaen-21-one is sourced from PubChem (CID 155449393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).