(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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

C31H36F2N6O5 — CID 122165170

IUPAC(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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
SMILESCOCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(Cc5ccc(F)c(F)c5)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C31H36F2N6O5/c1-42-19-21-17-39(36-35-21)26-9-7-22-10-13-43-28-5-3-2-4-23(28)31(41)38-12-11-37(16-20-6-8-24(32)25(33)14-20)18-27(38)30(40)34-15-29(26)44-22/h2-6,8,14,17,22,26-27,29H,7,9-13,15-16,18-19H2,1H3,(H,34,40)/t22-,26+,27-,29+/m0/s1
InChIKeyCUTXUTTXWNLRPO-LZLJGXJWSA-N
MW610.66 g/mol
LogP2.72
Rot. Bonds5

About (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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-(methoxymethyl)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 122165170) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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-(methoxymethyl)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 CID122165170
Molecular FormulaC31H36F2N6O5
Molecular Weight610.66 g/mol
Exact Mass610.27
IUPAC Name(1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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
SMILESCOCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(Cc5ccc(F)c(F)c5)C[C@H]4C(=O)NC[C@H]2O3)nn1
InChIInChI=1S/C31H36F2N6O5/c1-42-19-21-17-39(36-35-21)26-9-7-22-10-13-43-28-5-3-2-4-23(28)31(41)38-12-11-37(16-20-6-8-24(32)25(33)14-20)18-27(38)30(40)34-15-29(26)44-22/h2-6,8,14,17,22,26-27,29H,7,9-13,15-16,18-19H2,1H3,(H,34,40)/t22-,26+,27-,29+/m0/s1
InChIKeyCUTXUTTXWNLRPO-LZLJGXJWSA-N
XLogP2.72
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)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 122165170) is (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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-(methoxymethyl)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-(methoxymethyl)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 COCc1cn([C@@H]2CC[C@H]3CCOc4ccccc4C(=O)N4CCN(Cc5ccc(F)c(F)c5)C[C@H]4C(=O)NC[C@H]2O3)nn1.
What is the InChIKey of (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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 CUTXUTTXWNLRPO-LZLJGXJWSA-N. The full InChI is InChI=1S/C31H36F2N6O5/c1-42-19-21-17-39(36-35-21)26-9-7-22-10-13-43-28-5-3-2-4-23(28)31(41)38-12-11-37(16-20-6-8-24(32)25(33)14-20)18-27(38)30(40)34-15-29(26)44-22/h2-6,8,14,17,22,26-27,29H,7,9-13,15-16,18-19H2,1H3,(H,34,40)/t22-,26+,27-,29+/m0/s1.
What are the key properties of (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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-(methoxymethyl)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 610.66 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,21S,24R)-7-[(3,4-difluorophenyl)methyl]-24-[4-(methoxymethyl)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 122165170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).