(3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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

C33H34FN5O6 — CID 170502102

IUPAC(3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)Cc3[nH]nc4ccccc34)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C33H34FN5O6/c1-43-29-8-6-20-7-9-31(40)35-17-21-12-22(34)15-23(13-21)45-28-10-11-39(18-27(28)36-32(41)19-44-30(29)14-20)33(42)16-26-24-4-2-3-5-25(24)37-38-26/h2-6,8,12-15,27-28H,7,9-11,16-19H2,1H3,(H,35,40)(H,36,41)(H,37,38)/t27-,28-/m1/s1
InChIKeyQUFCJVIGYYXWLF-VSGBNLITSA-N
MW615.66 g/mol
LogP3.06
Rot. Bonds3

About (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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

(3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 (PubChem CID 170502102) has the molecular formula C33H34FN5O6 and a molecular weight of 615.66 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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.

Molecular Properties

Compound Name(3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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
PubChem CID170502102
Molecular FormulaC33H34FN5O6
Molecular Weight615.66 g/mol
Exact Mass615.25
IUPAC Name(3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)Cc3[nH]nc4ccccc34)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C33H34FN5O6/c1-43-29-8-6-20-7-9-31(40)35-17-21-12-22(34)15-23(13-21)45-28-10-11-39(18-27(28)36-32(41)19-44-30(29)14-20)33(42)16-26-24-4-2-3-5-25(24)37-38-26/h2-6,8,12-15,27-28H,7,9-11,16-19H2,1H3,(H,35,40)(H,36,41)(H,37,38)/t27-,28-/m1/s1
InChIKeyQUFCJVIGYYXWLF-VSGBNLITSA-N
XLogP3.06
TPSA134.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.66
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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?
The IUPAC name of (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 170502102) is (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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.
What is the SMILES notation for (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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?
The canonical SMILES for (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)Cc3[nH]nc4ccccc34)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.
What is the InChIKey of (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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?
The InChIKey is QUFCJVIGYYXWLF-VSGBNLITSA-N. The full InChI is InChI=1S/C33H34FN5O6/c1-43-29-8-6-20-7-9-31(40)35-17-21-12-22(34)15-23(13-21)45-28-10-11-39(18-27(28)36-32(41)19-44-30(29)14-20)33(42)16-26-24-4-2-3-5-25(24)37-38-26/h2-6,8,12-15,27-28H,7,9-11,16-19H2,1H3,(H,35,40)(H,36,41)(H,37,38)/t27-,28-/m1/s1.
What are the key properties of (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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?
(3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 has a molecular weight of 615.66 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8R)-25-fluoro-6-[2-(2H-indazol-3-yl)acetyl]-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 is sourced from PubChem (CID 170502102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).