(3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

C34H37FN6O6 — CID 170510628

IUPAC(3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C34H37FN6O6/c1-19-11-25(32-20(2)39-40(3)33(32)37-19)34(44)41-10-9-27-26(17-41)38-31(43)18-46-29-14-21(5-7-28(29)45-4)6-8-30(42)36-16-22-12-23(35)15-24(13-22)47-27/h5,7,11-15,26-27H,6,8-10,16-18H2,1-4H3,(H,36,42)(H,38,43)/t26-,27-/m1/s1
InChIKeyATFCJUYBGRFLGO-KAYWLYCHSA-N
MW644.70 g/mol
LogP3.15
Rot. Bonds2

About (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

(3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (PubChem CID 170510628) has the molecular formula C34H37FN6O6 and a molecular weight of 644.70 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.

Molecular Properties

Compound Name(3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
PubChem CID170510628
Molecular FormulaC34H37FN6O6
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC Name(3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C34H37FN6O6/c1-19-11-25(32-20(2)39-40(3)33(32)37-19)34(44)41-10-9-27-26(17-41)38-31(43)18-46-29-14-21(5-7-28(29)45-4)6-8-30(42)36-16-22-12-23(35)15-24(13-22)47-27/h5,7,11-15,26-27H,6,8-10,16-18H2,1-4H3,(H,36,42)(H,38,43)/t26-,27-/m1/s1
InChIKeyATFCJUYBGRFLGO-KAYWLYCHSA-N
XLogP3.15
TPSA136.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.70
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione with MolForge

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Related Compounds

(3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170504003
(3R,8R)-25-fluoro-14-methoxy-6-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170503549
(3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170504958
(3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169419874
(3R,8R)-25-fluoro-14-methoxy-6-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170502595
(3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696144
3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-6-carbonyl]benzonitrile
CID 170502339
(3R,8R)-25-fluoro-14-methoxy-6-(3-methylbutanoyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169417294
(3R,8R)-6-[(1S,5R)-3-azabicyclo[3.1.0]hexane-6-carbonyl]-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione;hydrochloride
CID 171707328
(3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170506431
(3R,8R)-6-(3-ethoxypropanoyl)-25-fluoro-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170512459
(3R,8R)-25-fluoro-6-[[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl]-14-methoxy-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 170505185

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?
The IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (CID 170510628) is (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.
What is the SMILES notation for (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?
The canonical SMILES for (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)c3cc(C)nc4c3c(C)nn4C)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.
What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?
The InChIKey is ATFCJUYBGRFLGO-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H37FN6O6/c1-19-11-25(32-20(2)39-40(3)33(32)37-19)34(44)41-10-9-27-26(17-41)38-31(43)18-46-29-14-21(5-7-28(29)45-4)6-8-30(42)36-16-22-12-23(35)15-24(13-22)47-27/h5,7,11-15,26-27H,6,8-10,16-18H2,1-4H3,(H,36,42)(H,38,43)/t26-,27-/m1/s1.
What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?
(3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione has a molecular weight of 644.70 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-25-fluoro-14-methoxy-6-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is sourced from PubChem (CID 170510628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).