(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

C33H36FN5O5 — CID 171388174

IUPAC(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(Cc3cn4cc(C)ccc4n3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C33H36FN5O5/c1-21-3-7-31-36-25(18-39(31)16-21)17-38-10-9-28-27(19-38)37-33(41)20-43-30-13-22(4-6-29(30)42-2)5-8-32(40)35-15-23-11-24(34)14-26(12-23)44-28/h3-4,6-7,11-14,16,18,27-28H,5,8-10,15,17,19-20H2,1-2H3,(H,35,40)(H,37,41)/t27-,28-/m1/s1
InChIKeyMRTPXBKKVFCUJS-VSGBNLITSA-N
MW601.68 g/mol
LogP3.57
Rot. Bonds3

About (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

(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 (PubChem CID 171388174) has the molecular formula C33H36FN5O5 and a molecular weight of 601.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171388174
Molecular FormulaC33H36FN5O5
Molecular Weight601.68 g/mol
Exact Mass601.27
IUPAC Name(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
SMILESCOc1ccc2cc1OCC(=O)N[C@@H]1CN(Cc3cn4cc(C)ccc4n3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
InChIInChI=1S/C33H36FN5O5/c1-21-3-7-31-36-25(18-39(31)16-21)17-38-10-9-28-27(19-38)37-33(41)20-43-30-13-22(4-6-29(30)42-2)5-8-32(40)35-15-23-11-24(34)14-26(12-23)44-28/h3-4,6-7,11-14,16,18,27-28H,5,8-10,15,17,19-20H2,1-2H3,(H,35,40)(H,37,41)/t27-,28-/m1/s1
InChIKeyMRTPXBKKVFCUJS-VSGBNLITSA-N
XLogP3.57
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.68
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2cc1OCC(=O)N[C@@H]1CN(Cc3cn4cc(C)ccc4n3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.
What is the InChIKey of (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?
The InChIKey is MRTPXBKKVFCUJS-VSGBNLITSA-N. The full InChI is InChI=1S/C33H36FN5O5/c1-21-3-7-31-36-25(18-39(31)16-21)17-38-10-9-28-27(19-38)37-33(41)20-43-30-13-22(4-6-29(30)42-2)5-8-32(40)35-15-23-11-24(34)14-26(12-23)44-28/h3-4,6-7,11-14,16,18,27-28H,5,8-10,15,17,19-20H2,1-2H3,(H,35,40)(H,37,41)/t27-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 601.68 g/mol, XLogP of 3.57, 3 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-[(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 is sourced from PubChem (CID 171388174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).