21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

C30H30ClFN4O4 — CID 110066612

IUPAC21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C30H30ClFN4O4/c1-20-25(21(2)36(34-20)24-10-8-23(32)9-11-24)18-35-13-14-38-15-16-39-28-5-3-4-6-29(28)40-27-12-7-22(31)17-26(27)33-30(37)19-35/h3-12,17H,13-16,18-19H2,1-2H3,(H,33,37)
InChIKeyBJYADZRKLOVOQJ-UHFFFAOYSA-N
MW565.05 g/mol
LogP5.92
Rot. Bonds3

About 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (PubChem CID 110066612) has the molecular formula C30H30ClFN4O4 and a molecular weight of 565.05 g/mol. Its IUPAC name is 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.

Molecular Properties

Compound Name21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
PubChem CID110066612
Molecular FormulaC30H30ClFN4O4
Molecular Weight565.05 g/mol
Exact Mass564.19
IUPAC Name21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C30H30ClFN4O4/c1-20-25(21(2)36(34-20)24-10-8-23(32)9-11-24)18-35-13-14-38-15-16-39-28-5-3-4-6-29(28)40-27-12-7-22(31)17-26(27)33-30(37)19-35/h3-12,17H,13-16,18-19H2,1-2H3,(H,33,37)
InChIKeyBJYADZRKLOVOQJ-UHFFFAOYSA-N
XLogP5.92
TPSA77.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.05
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one 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 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The IUPAC name of 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (CID 110066612) is 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.
What is the SMILES notation for 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The canonical SMILES for 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCOCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1.
What is the InChIKey of 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The InChIKey is BJYADZRKLOVOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O4/c1-20-25(21(2)36(34-20)24-10-8-23(32)9-11-24)18-35-13-14-38-15-16-39-28-5-3-4-6-29(28)40-27-12-7-22(31)17-26(27)33-30(37)19-35/h3-12,17H,13-16,18-19H2,1-2H3,(H,33,37).
What are the key properties of 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one has a molecular weight of 565.05 g/mol, XLogP of 5.92, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-15-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is sourced from PubChem (CID 110066612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).