(10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

C30H31F3N4O5 — CID 131924100

IUPAC(10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O
InChIInChI=1S/C30H31F3N4O5/c1-40-9-8-37-18-28(38)35-26-16-36(15-20-4-2-6-23(10-20)30(31,32)33)17-27(26)41-19-21-5-3-7-24(11-21)42-25-12-22(29(37)39)13-34-14-25/h2-7,10-14,26-27H,8-9,15-19H2,1H3,(H,35,38)/t26-,27-/m0/s1
InChIKeyOEBAMISJPGHKNB-SVBPBHIXSA-N
MW584.60 g/mol
LogP3.88
Rot. Bonds5

About (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione

(10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (PubChem CID 131924100) has the molecular formula C30H31F3N4O5 and a molecular weight of 584.60 g/mol. Its IUPAC name is (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.

Molecular Properties

Compound Name(10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
PubChem CID131924100
Molecular FormulaC30H31F3N4O5
Molecular Weight584.60 g/mol
Exact Mass584.22
IUPAC Name(10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione
SMILESCOCCN1CC(=O)N[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O
InChIInChI=1S/C30H31F3N4O5/c1-40-9-8-37-18-28(38)35-26-16-36(15-20-4-2-6-23(10-20)30(31,32)33)17-27(26)41-19-21-5-3-7-24(11-21)42-25-12-22(29(37)39)13-34-14-25/h2-7,10-14,26-27H,8-9,15-19H2,1H3,(H,35,38)/t26-,27-/m0/s1
InChIKeyOEBAMISJPGHKNB-SVBPBHIXSA-N
XLogP3.88
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The IUPAC name of (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione (CID 131924100) is (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione.
What is the SMILES notation for (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The canonical SMILES for (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is COCCN1CC(=O)N[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]2OCc2cccc(c2)Oc2cncc(c2)C1=O.
What is the InChIKey of (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
The InChIKey is OEBAMISJPGHKNB-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H31F3N4O5/c1-40-9-8-37-18-28(38)35-26-16-36(15-20-4-2-6-23(10-20)30(31,32)33)17-27(26)41-19-21-5-3-7-24(11-21)42-25-12-22(29(37)39)13-34-14-25/h2-7,10-14,26-27H,8-9,15-19H2,1H3,(H,35,38)/t26-,27-/m0/s1.
What are the key properties of (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione?
(10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione has a molecular weight of 584.60 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,14S)-18-(2-methoxyethyl)-12-[[3-(trifluoromethyl)phenyl]methyl]-2,9-dioxa-12,15,18,22-tetrazatetracyclo[18.3.1.13,7.010,14]pentacosa-1(23),3,5,7(25),20(24),21-hexaene-16,19-dione is sourced from PubChem (CID 131924100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).