5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C23H18ClFN4O2 — CID 53183917

IUPAC5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)cc1F
InChIInChI=1S/C23H18ClFN4O2/c1-13-6-7-14(10-18(13)25)22(30)28-9-8-16-20(12-28)26-21-11-19(27-29(21)23(16)31)15-4-2-3-5-17(15)24/h2-7,10-11,27H,8-9,12H2,1H3
InChIKeyPGIHRMSYDLMBKU-UHFFFAOYSA-N
MW436.87 g/mol
LogP3.99
Rot. Bonds2

About 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 53183917) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID53183917
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCc1ccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)cc1F
InChIInChI=1S/C23H18ClFN4O2/c1-13-6-7-14(10-18(13)25)22(30)28-9-8-16-20(12-28)26-21-11-19(27-29(21)23(16)31)15-4-2-3-5-17(15)24/h2-7,10-11,27H,8-9,12H2,1H3
InChIKeyPGIHRMSYDLMBKU-UHFFFAOYSA-N
XLogP3.99
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 53183917) is 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is Cc1ccc(C(=O)N2CCc3c(nc4cc(-c5ccccc5Cl)[nH]n4c3=O)C2)cc1F.
What is the InChIKey of 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is PGIHRMSYDLMBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c1-13-6-7-14(10-18(13)25)22(30)28-9-8-16-20(12-28)26-21-11-19(27-29(21)23(16)31)15-4-2-3-5-17(15)24/h2-7,10-11,27H,8-9,12H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 436.87 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-12-(3-fluoro-4-methylbenzoyl)-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 53183917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).