(3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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

C35H38FN5O5 — CID 170510897

IUPAC(3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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(Cc3ccccc3Cn3cccn3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C35H38FN5O5/c1-44-32-9-7-24-8-10-34(42)37-19-25-15-28(36)18-29(16-25)46-31-11-14-40(22-30(31)39-35(43)23-45-33(32)17-24)20-26-5-2-3-6-27(26)21-41-13-4-12-38-41/h2-7,9,12-13,15-18,30-31H,8,10-11,14,19-23H2,1H3,(H,37,42)(H,39,43)/t30-,31-/m1/s1
InChIKeyHBFFRFVXRPOABE-FIRIVFDPSA-N
MW627.72 g/mol
LogP3.86
Rot. Bonds5

About (3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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 170510897) has the molecular formula C35H38FN5O5 and a molecular weight of 627.72 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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 CID170510897
Molecular FormulaC35H38FN5O5
Molecular Weight627.72 g/mol
Exact Mass627.29
IUPAC Name(3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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(Cc3ccccc3Cn3cccn3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C35H38FN5O5/c1-44-32-9-7-24-8-10-34(42)37-19-25-15-28(36)18-29(16-25)46-31-11-14-40(22-30(31)39-35(43)23-45-33(32)17-24)20-26-5-2-3-6-27(26)21-41-13-4-12-38-41/h2-7,9,12-13,15-18,30-31H,8,10-11,14,19-23H2,1H3,(H,37,42)(H,39,43)/t30-,31-/m1/s1
InChIKeyHBFFRFVXRPOABE-FIRIVFDPSA-N
XLogP3.86
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]-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 170505382
(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
(3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-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 170506806
methyl 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-hexaen-6-yl]methyl]benzoate
CID 171388315
(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)-25-fluoro-14-methoxy-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-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 171388174
2-[(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-hexaen-6-yl]-N-(1-methylpyrazol-3-yl)acetamide
CID 171386070
(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-(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-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,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-(3-pyridin-3-ylpropanoyl)-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 169421572

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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 170510897) is (3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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(Cc3ccccc3Cn3cccn3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.
What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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 HBFFRFVXRPOABE-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H38FN5O5/c1-44-32-9-7-24-8-10-34(42)37-19-25-15-28(36)18-29(16-25)46-31-11-14-40(22-30(31)39-35(43)23-45-33(32)17-24)20-26-5-2-3-6-27(26)21-41-13-4-12-38-41/h2-7,9,12-13,15-18,30-31H,8,10-11,14,19-23H2,1H3,(H,37,42)(H,39,43)/t30-,31-/m1/s1.
What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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 627.72 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-25-fluoro-14-methoxy-6-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-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 170510897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).