(6S,19R)-16-ethyl-9-fluoro-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

C22H24FN7O3 — CID 155474358

IUPAC(6S,19R)-16-ethyl-9-fluoro-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
SMILESCCN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCC[C@H]3c3cc(F)cnc3OC2C1
InChIInChI=1S/C22H24FN7O3/c1-2-28-6-3-16-18(12-28)33-22-14(9-13(23)10-24-22)17-5-8-32-30(17)19-4-7-29-20(27-19)15(11-25-29)21(31)26-16/h4,7,9-11,16-18H,2-3,5-6,8,12H2,1H3,(H,26,31)/t16-,17+,18?/m1/s1
InChIKeyGVBPORQATUGHET-DVKDBIPTSA-N
MW453.48 g/mol
LogP1.73
Rot. Bonds1

About (6S,19R)-16-ethyl-9-fluoro-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,19R)-16-ethyl-9-fluoro-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 155474358) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is (6S,19R)-16-ethyl-9-fluoro-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,19R)-16-ethyl-9-fluoro-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 CID155474358
Molecular FormulaC22H24FN7O3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name(6S,19R)-16-ethyl-9-fluoro-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
SMILESCCN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCC[C@H]3c3cc(F)cnc3OC2C1
InChIInChI=1S/C22H24FN7O3/c1-2-28-6-3-16-18(12-28)33-22-14(9-13(23)10-24-22)17-5-8-32-30(17)19-4-7-29-20(27-19)15(11-25-29)21(31)26-16/h4,7,9-11,16-18H,2-3,5-6,8,12H2,1H3,(H,26,31)/t16-,17+,18?/m1/s1
InChIKeyGVBPORQATUGHET-DVKDBIPTSA-N
XLogP1.73
TPSA97.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (6S,19R)-16-ethyl-9-fluoro-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

16-ethyl-9-fluoro-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155474329
(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
(6S,14S,18R)-9-fluoro-16-methyl-3,13-dioxa-2,11,16,19,23,24,27-heptazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155449396
(6R,14S,18R)-9-fluoro-3,13-dioxa-2,11,19,23,24,27-hexazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155449630
(6S,14S,18R)-9-fluoro-3,13-dioxa-2,11,19,23,24,27-hexazahexacyclo[19.5.2.02,6.07,12.014,18.024,28]octacosa-1(27),7(12),8,10,21(28),22,25-heptaen-20-one
CID 155449623
(6R,14S,19R)-9-fluoro-3,13,17-trioxa-2,11,20,24,25,28-hexazahexacyclo[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 155449552
9-fluorospiro[3,13-dioxa-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-heptaene-15,3'-oxetane]-17-one
CID 155449483
(6S,15R)-9-fluoro-15-methyl-3,13-dioxa-2,16,20,21,24-pentazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 155449385
(7S,15S)-10-fluoro-15-methyl-5,14-dioxa-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-heptaen-18-one
CID 146530179
(14S)-15-ethyl-9-fluoro-14-methyl-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
CID 167251228
(4R,7S,15R)-12-fluoro-15-methyl-8-oxa-3,10,16,20,21,24-hexazapentacyclo[15.5.2.14,7.09,14.020,23]pentacosa-1(23),9(14),10,12,17(24),18,21-heptaen-2-one
CID 147504643
ethyl 5-[3-[5-fluoro-2-(3-methylbutyl)-3-pyridinyl]-1,2-oxazolidin-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 158306054

Frequently Asked Questions

What is the IUPAC name of (6S,19R)-16-ethyl-9-fluoro-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,19R)-16-ethyl-9-fluoro-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 155474358) is (6S,19R)-16-ethyl-9-fluoro-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,19R)-16-ethyl-9-fluoro-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,19R)-16-ethyl-9-fluoro-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 CCN1CC[C@H]2NC(=O)c3cnn4ccc(nc34)N3OCC[C@H]3c3cc(F)cnc3OC2C1.
What is the InChIKey of (6S,19R)-16-ethyl-9-fluoro-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 GVBPORQATUGHET-DVKDBIPTSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-2-28-6-3-16-18(12-28)33-22-14(9-13(23)10-24-22)17-5-8-32-30(17)19-4-7-29-20(27-19)15(11-25-29)21(31)26-16/h4,7,9-11,16-18H,2-3,5-6,8,12H2,1H3,(H,26,31)/t16-,17+,18?/m1/s1.
What are the key properties of (6S,19R)-16-ethyl-9-fluoro-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,19R)-16-ethyl-9-fluoro-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 453.48 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,19R)-16-ethyl-9-fluoro-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 155474358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).