4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

C17H19BrN4OS — CID 17382972

IUPAC4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCC(c1ccccc1)N1CNc2c(c(=O)nc3n2CC(CBr)S3)C1
InChIInChI=1S/C17H19BrN4OS/c1-11(12-5-3-2-4-6-12)21-9-14-15(19-10-21)22-8-13(7-18)24-17(22)20-16(14)23/h2-6,11,13,19H,7-10H2,1H3
InChIKeySBVVXXZYJPINIH-UHFFFAOYSA-N
MW407.34 g/mol
LogP3.06
Rot. Bonds3

About 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one

4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (PubChem CID 17382972) has the molecular formula C17H19BrN4OS and a molecular weight of 407.34 g/mol. Its IUPAC name is 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.

Molecular Properties

Compound Name4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
PubChem CID17382972
Molecular FormulaC17H19BrN4OS
Molecular Weight407.34 g/mol
Exact Mass406.05
IUPAC Name4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
SMILESCC(c1ccccc1)N1CNc2c(c(=O)nc3n2CC(CBr)S3)C1
InChIInChI=1S/C17H19BrN4OS/c1-11(12-5-3-2-4-6-12)21-9-14-15(19-10-21)22-8-13(7-18)24-17(22)20-16(14)23/h2-6,11,13,19H,7-10H2,1H3
InChIKeySBVVXXZYJPINIH-UHFFFAOYSA-N
XLogP3.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 53.06
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 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The IUPAC name of 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one (CID 17382972) is 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one.
What is the SMILES notation for 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The canonical SMILES for 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is CC(c1ccccc1)N1CNc2c(c(=O)nc3n2CC(CBr)S3)C1.
What is the InChIKey of 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
The InChIKey is SBVVXXZYJPINIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4OS/c1-11(12-5-3-2-4-6-12)21-9-14-15(19-10-21)22-8-13(7-18)24-17(22)20-16(14)23/h2-6,11,13,19H,7-10H2,1H3.
What are the key properties of 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one?
4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one has a molecular weight of 407.34 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-11-(1-phenylethyl)-5-thia-2,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one is sourced from PubChem (CID 17382972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).