6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

C32H34ClFN4O3 — CID 110075560

IUPAC6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1CCCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C32H34ClFN4O3/c1-22-27(23(2)38(36-22)26-14-12-25(34)13-15-26)20-37-17-7-3-4-8-18-40-30-9-5-6-10-31(30)41-29-16-11-24(33)19-28(29)35-32(39)21-37/h5-6,9-16,19H,3-4,7-8,17-18,20-21H2,1-2H3,(H,35,39)
InChIKeyQCIGZYZLDHJSMB-UHFFFAOYSA-N
MW577.10 g/mol
LogP7.47
Rot. Bonds3

About 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one

6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (PubChem CID 110075560) has the molecular formula C32H34ClFN4O3 and a molecular weight of 577.10 g/mol. Its IUPAC name is 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
PubChem CID110075560
Molecular FormulaC32H34ClFN4O3
Molecular Weight577.10 g/mol
Exact Mass576.23
IUPAC Name6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1CCCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C32H34ClFN4O3/c1-22-27(23(2)38(36-22)26-14-12-25(34)13-15-26)20-37-17-7-3-4-8-18-40-30-9-5-6-10-31(30)41-29-16-11-24(33)19-28(29)35-32(39)21-37/h5-6,9-16,19H,3-4,7-8,17-18,20-21H2,1-2H3,(H,35,39)
InChIKeyQCIGZYZLDHJSMB-UHFFFAOYSA-N
XLogP7.47
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.10
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The IUPAC name of 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one (CID 110075560) is 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1.
What is the InChIKey of 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
The InChIKey is QCIGZYZLDHJSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClFN4O3/c1-22-27(23(2)38(36-22)26-14-12-25(34)13-15-26)20-37-17-7-3-4-8-18-40-30-9-5-6-10-31(30)41-29-16-11-24(33)19-28(29)35-32(39)21-37/h5-6,9-16,19H,3-4,7-8,17-18,20-21H2,1-2H3,(H,35,39).
What are the key properties of 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one?
6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one has a molecular weight of 577.10 g/mol, XLogP of 7.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,19-dioxa-9,12-diazatricyclo[18.4.0.03,8]tetracosa-1(24),3(8),4,6,20,22-hexaen-10-one is sourced from PubChem (CID 110075560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).