5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one

C23H24ClFN4O3 — CID 169100727

IUPAC5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
SMILESCC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)c3nn(C4CC(O)C4)c(=O)n3c21
InChIInChI=1S/C23H24ClFN4O3/c1-23(2)12-27(19(31)11-24)18-8-14(7-13-3-5-15(25)6-4-13)21-26-29(16-9-17(30)10-16)22(32)28(21)20(18)23/h3-6,8,16-17,30H,7,9-12H2,1-2H3
InChIKeyHESLAFIHWDNYSV-UHFFFAOYSA-N
MW458.92 g/mol
LogP2.78
Rot. Bonds4

About 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one

5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one (PubChem CID 169100727) has the molecular formula C23H24ClFN4O3 and a molecular weight of 458.92 g/mol. Its IUPAC name is 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one.

Molecular Properties

Compound Name5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
PubChem CID169100727
Molecular FormulaC23H24ClFN4O3
Molecular Weight458.92 g/mol
Exact Mass458.15
IUPAC Name5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one
SMILESCC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)c3nn(C4CC(O)C4)c(=O)n3c21
InChIInChI=1S/C23H24ClFN4O3/c1-23(2)12-27(19(31)11-24)18-8-14(7-13-3-5-15(25)6-4-13)21-26-29(16-9-17(30)10-16)22(32)28(21)20(18)23/h3-6,8,16-17,30H,7,9-12H2,1-2H3
InChIKeyHESLAFIHWDNYSV-UHFFFAOYSA-N
XLogP2.78
TPSA79.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one?
The IUPAC name of 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one (CID 169100727) is 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one.
What is the SMILES notation for 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one?
The canonical SMILES for 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one is CC1(C)CN(C(=O)CCl)c2cc(Cc3ccc(F)cc3)c3nn(C4CC(O)C4)c(=O)n3c21.
What is the InChIKey of 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one?
The InChIKey is HESLAFIHWDNYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O3/c1-23(2)12-27(19(31)11-24)18-8-14(7-13-3-5-15(25)6-4-13)21-26-29(16-9-17(30)10-16)22(32)28(21)20(18)23/h3-6,8,16-17,30H,7,9-12H2,1-2H3.
What are the key properties of 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one?
5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one has a molecular weight of 458.92 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroacetyl)-8-[(4-fluorophenyl)methyl]-11-(3-hydroxycyclobutyl)-3,3-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9-trien-12-one is sourced from PubChem (CID 169100727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).