(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

C20H19FN6O4 — CID 155449552

IUPAC(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
SMILESO=C1N[C@@H]2COCC[C@@H]2Oc2ncc(F)cc2[C@H]2CCON2c2ccn3ncc1c3n2
InChIInChI=1S/C20H19FN6O4/c21-11-7-12-15-2-6-30-27(15)17-1-4-26-18(25-17)13(9-23-26)19(28)24-14-10-29-5-3-16(14)31-20(12)22-8-11/h1,4,7-9,14-16H,2-3,5-6,10H2,(H,24,28)/t14-,15-,16+/m1/s1
InChIKeyBKIWUFKEPNRHFZ-OAGGEKHMSA-N
MW426.41 g/mol
LogP1.43
Rot. Bonds

About (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

(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 (PubChem CID 155449552) has the molecular formula C20H19FN6O4 and a molecular weight of 426.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155449552
Molecular FormulaC20H19FN6O4
Molecular Weight426.41 g/mol
Exact Mass426.15
IUPAC Name(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
SMILESO=C1N[C@@H]2COCC[C@@H]2Oc2ncc(F)cc2[C@H]2CCON2c2ccn3ncc1c3n2
InChIInChI=1S/C20H19FN6O4/c21-11-7-12-15-2-6-30-27(15)17-1-4-26-18(25-17)13(9-23-26)19(28)24-14-10-29-5-3-16(14)31-20(12)22-8-11/h1,4,7-9,14-16H,2-3,5-6,10H2,(H,24,28)/t14-,15-,16+/m1/s1
InChIKeyBKIWUFKEPNRHFZ-OAGGEKHMSA-N
XLogP1.43
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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,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
(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,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
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
(6R,15S)-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 54670255
(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
(4S,6R,7R,15S,20R)-10-fluoro-14-oxa-2,21,25,26,29-pentazaheptacyclo[21.5.2.02,7.04,6.08,13.015,20.026,30]triaconta-1(29),8(13),9,11,23(30),24,27-heptaen-22-one
CID 156884661

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1N[C@@H]2COCC[C@@H]2Oc2ncc(F)cc2[C@H]2CCON2c2ccn3ncc1c3n2.
What is the InChIKey of (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?
The InChIKey is BKIWUFKEPNRHFZ-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H19FN6O4/c21-11-7-12-15-2-6-30-27(15)17-1-4-26-18(25-17)13(9-23-26)19(28)24-14-10-29-5-3-16(14)31-20(12)22-8-11/h1,4,7-9,14-16H,2-3,5-6,10H2,(H,24,28)/t14-,15-,16+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 426.41 g/mol, XLogP of 1.43, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155449552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).