(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

C33H35ClFN3O5 — CID 125415900

IUPAC(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
SMILESO=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C33H35ClFN3O5/c34-26-10-6-20(14-27(26)35)18-38-19-23-16-28(38)33(41)36-17-31-29(39)11-8-24(43-31)12-13-42-30-15-22(21-4-2-1-3-5-21)7-9-25(30)32(40)37-23/h1-7,9-10,14-15,23-24,28-29,31,39H,8,11-13,16-19H2,(H,36,41)(H,37,40)/t23-,24-,28-,29-,31+/m0/s1
InChIKeyLIFNOWKCCWZMLN-KXVOBZHYSA-N
MW608.11 g/mol
LogP4.33
Rot. Bonds3

About (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione

(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (PubChem CID 125415900) has the molecular formula C33H35ClFN3O5 and a molecular weight of 608.11 g/mol. Its IUPAC name is (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.

Molecular Properties

Compound Name(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
PubChem CID125415900
Molecular FormulaC33H35ClFN3O5
Molecular Weight608.11 g/mol
Exact Mass607.22
IUPAC Name(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione
SMILESO=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccc(Cl)c(F)c1)C2
InChIInChI=1S/C33H35ClFN3O5/c34-26-10-6-20(14-27(26)35)18-38-19-23-16-28(38)33(41)36-17-31-29(39)11-8-24(43-31)12-13-42-30-15-22(21-4-2-1-3-5-21)7-9-25(30)32(40)37-23/h1-7,9-10,14-15,23-24,28-29,31,39H,8,11-13,16-19H2,(H,36,41)(H,37,40)/t23-,24-,28-,29-,31+/m0/s1
InChIKeyLIFNOWKCCWZMLN-KXVOBZHYSA-N
XLogP4.33
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.11
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?
The IUPAC name of (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione (CID 125415900) is (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione.
What is the SMILES notation for (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?
The canonical SMILES for (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is O=C1N[C@H]2C[C@@H](C(=O)NC[C@H]3O[C@H](CCOc4cc(-c5ccccc5)ccc41)CC[C@@H]3O)N(Cc1ccc(Cl)c(F)c1)C2.
What is the InChIKey of (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?
The InChIKey is LIFNOWKCCWZMLN-KXVOBZHYSA-N. The full InChI is InChI=1S/C33H35ClFN3O5/c34-26-10-6-20(14-27(26)35)18-38-19-23-16-28(38)33(41)36-17-31-29(39)11-8-24(43-31)12-13-42-30-15-22(21-4-2-1-3-5-21)7-9-25(30)32(40)37-23/h1-7,9-10,14-15,23-24,28-29,31,39H,8,11-13,16-19H2,(H,36,41)(H,37,40)/t23-,24-,28-,29-,31+/m0/s1.
What are the key properties of (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione?
(1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione has a molecular weight of 608.11 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,8S,20S,23S)-6-[(4-chloro-3-fluorophenyl)methyl]-23-hydroxy-14-phenyl-17,24-dioxa-3,6,9-triazatetracyclo[18.3.1.15,8.011,16]pentacosa-11(16),12,14-triene-4,10-dione is sourced from PubChem (CID 125415900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).