6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

C31H32ClFN4O3 — CID 110075573

IUPAC6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C31H32ClFN4O3/c1-21-26(22(2)37(35-21)25-13-11-24(33)12-14-25)19-36-16-6-3-7-17-39-29-8-4-5-9-30(29)40-28-15-10-23(32)18-27(28)34-31(38)20-36/h4-5,8-15,18H,3,6-7,16-17,19-20H2,1-2H3,(H,34,38)
InChIKeyGMROJCIDKWWUFT-UHFFFAOYSA-N
MW563.07 g/mol
LogP7.08
Rot. Bonds3

About 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one

6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (PubChem CID 110075573) has the molecular formula C31H32ClFN4O3 and a molecular weight of 563.07 g/mol. Its IUPAC name is 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.

Molecular Properties

Compound Name6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
PubChem CID110075573
Molecular FormulaC31H32ClFN4O3
Molecular Weight563.07 g/mol
Exact Mass562.21
IUPAC Name6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CN1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1
InChIInChI=1S/C31H32ClFN4O3/c1-21-26(22(2)37(35-21)25-13-11-24(33)12-14-25)19-36-16-6-3-7-17-39-29-8-4-5-9-30(29)40-28-15-10-23(32)18-27(28)34-31(38)20-36/h4-5,8-15,18H,3,6-7,16-17,19-20H2,1-2H3,(H,34,38)
InChIKeyGMROJCIDKWWUFT-UHFFFAOYSA-N
XLogP7.08
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.07
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-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]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The IUPAC name of 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one (CID 110075573) is 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one.
What is the SMILES notation for 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The canonical SMILES for 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCCCCOc2ccccc2Oc2ccc(Cl)cc2NC(=O)C1.
What is the InChIKey of 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
The InChIKey is GMROJCIDKWWUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN4O3/c1-21-26(22(2)37(35-21)25-13-11-24(33)12-14-25)19-36-16-6-3-7-17-39-29-8-4-5-9-30(29)40-28-15-10-23(32)18-27(28)34-31(38)20-36/h4-5,8-15,18H,3,6-7,16-17,19-20H2,1-2H3,(H,34,38).
What are the key properties of 6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one?
6-chloro-12-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one has a molecular weight of 563.07 g/mol, XLogP of 7.08, 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]-2,18-dioxa-9,12-diazatricyclo[17.4.0.03,8]tricosa-1(23),3(8),4,6,19,21-hexaen-10-one is sourced from PubChem (CID 110075573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).