(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

C34H41F2N7O5 — CID 122165204

IUPAC(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
SMILESO=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)c(F)c4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C34H41F2N7O5/c35-27-7-5-23(17-28(27)36)19-41-10-11-42-30(22-41)33(44)37-18-32-29(43-21-24(38-39-43)20-40-12-15-46-16-13-40)8-6-25(48-32)9-14-47-31-4-2-1-3-26(31)34(42)45/h1-5,7,17,21,25,29-30,32H,6,8-16,18-20,22H2,(H,37,44)/t25-,29+,30-,32+/m0/s1
InChIKeyOEARGOOBASMVGZ-CJKLZUFXSA-N
MW665.74 g/mol
LogP2.40
Rot. Bonds5

About (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione

(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (PubChem CID 122165204) has the molecular formula C34H41F2N7O5 and a molecular weight of 665.74 g/mol. Its IUPAC name is (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.

Molecular Properties

Compound Name(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
PubChem CID122165204
Molecular FormulaC34H41F2N7O5
Molecular Weight665.74 g/mol
Exact Mass665.31
IUPAC Name(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione
SMILESO=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)c(F)c4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1
InChIInChI=1S/C34H41F2N7O5/c35-27-7-5-23(17-28(27)36)19-41-10-11-42-30(22-41)33(44)37-18-32-29(43-21-24(38-39-43)20-40-12-15-46-16-13-40)8-6-25(48-32)9-14-47-31-4-2-1-3-26(31)34(42)45/h1-5,7,17,21,25,29-30,32H,6,8-16,18-20,22H2,(H,37,44)/t25-,29+,30-,32+/m0/s1
InChIKeyOEARGOOBASMVGZ-CJKLZUFXSA-N
XLogP2.40
TPSA114.29 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The IUPAC name of (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione (CID 122165204) is (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione.
What is the SMILES notation for (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The canonical SMILES for (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is O=C1NC[C@H]2O[C@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccc(F)c(F)c4)C[C@@H]13)CC[C@H]2n1cc(CN2CCOCC2)nn1.
What is the InChIKey of (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
The InChIKey is OEARGOOBASMVGZ-CJKLZUFXSA-N. The full InChI is InChI=1S/C34H41F2N7O5/c35-27-7-5-23(17-28(27)36)19-41-10-11-42-30(22-41)33(44)37-18-32-29(43-21-24(38-39-43)20-40-12-15-46-16-13-40)8-6-25(48-32)9-14-47-31-4-2-1-3-26(31)34(42)45/h1-5,7,17,21,25,29-30,32H,6,8-16,18-20,22H2,(H,37,44)/t25-,29+,30-,32+/m0/s1.
What are the key properties of (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione?
(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione has a molecular weight of 665.74 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(morpholin-4-ylmethyl)triazol-1-yl]-18,25-dioxa-3,7,10-triazatetracyclo[19.3.1.05,10.012,17]pentacosa-12,14,16-triene-4,11-dione is sourced from PubChem (CID 122165204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).