4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one

C23H24ClFN4O3 — CID 170606303

IUPAC4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC12CCOC1N(c1ccc(Cl)c(F)c1)c1ccc(C(=O)N3CCNC(=O)C3(C)C)nc12
InChIInChI=1S/C23H24ClFN4O3/c1-22(2)20(31)26-9-10-28(22)19(30)16-6-7-17-18(27-16)23(3)8-11-32-21(23)29(17)13-4-5-14(24)15(25)12-13/h4-7,12,21H,8-11H2,1-3H3,(H,26,31)
InChIKeyIBRGRTILJNSHEE-UHFFFAOYSA-N
MW458.92 g/mol
LogP3.38
Rot. Bonds2

About 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one

4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one (PubChem CID 170606303) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one
PubChem CID170606303
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one
SMILESCC12CCOC1N(c1ccc(Cl)c(F)c1)c1ccc(C(=O)N3CCNC(=O)C3(C)C)nc12
InChIInChI=1S/C23H24ClFN4O3/c1-22(2)20(31)26-9-10-28(22)19(30)16-6-7-17-18(27-16)23(3)8-11-32-21(23)29(17)13-4-5-14(24)15(25)12-13/h4-7,12,21H,8-11H2,1-3H3,(H,26,31)
InChIKeyIBRGRTILJNSHEE-UHFFFAOYSA-N
XLogP3.38
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one (CID 170606303) is 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one is CC12CCOC1N(c1ccc(Cl)c(F)c1)c1ccc(C(=O)N3CCNC(=O)C3(C)C)nc12.
What is the InChIKey of 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one?
The InChIKey is IBRGRTILJNSHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-22(2)20(31)26-9-10-28(22)19(30)16-6-7-17-18(27-16)23(3)8-11-32-21(23)29(17)13-4-5-14(24)15(25)12-13/h4-7,12,21H,8-11H2,1-3H3,(H,26,31).
What are the key properties of 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one?
4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one has a molecular weight of 458.92 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-chloro-3-fluorophenyl)-2-methyl-5-oxa-7,12-diazatricyclo[6.4.0.02,6]dodeca-1(8),9,11-triene-11-carbonyl]-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 170606303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).