5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one

C14H14BrClN4O2 — CID 167172768

IUPAC5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
SMILESC=CC(=O)N1CCN2c3nc(Cl)c(Br)cc3N(C)C(=O)C2C1
InChIInChI=1S/C14H14BrClN4O2/c1-3-11(21)19-4-5-20-10(7-19)14(22)18(2)9-6-8(15)12(16)17-13(9)20/h3,6,10H,1,4-5,7H2,2H3
InChIKeyJTYPNQWZVRRGTL-UHFFFAOYSA-N
MW385.65 g/mol
LogP1.68
Rot. Bonds1

About 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one

5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one (PubChem CID 167172768) has the molecular formula C14H14BrClN4O2 and a molecular weight of 385.65 g/mol. Its IUPAC name is 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one.

Molecular Properties

Compound Name5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
PubChem CID167172768
Molecular FormulaC14H14BrClN4O2
Molecular Weight385.65 g/mol
Exact Mass384.00
IUPAC Name5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one
SMILESC=CC(=O)N1CCN2c3nc(Cl)c(Br)cc3N(C)C(=O)C2C1
InChIInChI=1S/C14H14BrClN4O2/c1-3-11(21)19-4-5-20-10(7-19)14(22)18(2)9-6-8(15)12(16)17-13(9)20/h3,6,10H,1,4-5,7H2,2H3
InChIKeyJTYPNQWZVRRGTL-UHFFFAOYSA-N
XLogP1.68
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.65
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The IUPAC name of 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one (CID 167172768) is 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one.
What is the SMILES notation for 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The canonical SMILES for 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one is C=CC(=O)N1CCN2c3nc(Cl)c(Br)cc3N(C)C(=O)C2C1.
What is the InChIKey of 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
The InChIKey is JTYPNQWZVRRGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrClN4O2/c1-3-11(21)19-4-5-20-10(7-19)14(22)18(2)9-6-8(15)12(16)17-13(9)20/h3,6,10H,1,4-5,7H2,2H3.
What are the key properties of 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one?
5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one has a molecular weight of 385.65 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-8-methyl-12-prop-2-enoyl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-9-one is sourced from PubChem (CID 167172768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).