13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

C22H22FN5OS — CID 515051

IUPAC13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
InChIInChI=1S/C22H22FN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29)
InChIKeyRGDXKPQBVYZPLJ-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.95
Rot. Bonds4

About 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (PubChem CID 515051) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.

Molecular Properties

Compound Name13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
PubChem CID515051
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
SMILESCCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21
InChIInChI=1S/C22H22FN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29)
InChIKeyRGDXKPQBVYZPLJ-UHFFFAOYSA-N
XLogP4.95
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The IUPAC name of 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one (CID 515051) is 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one.
What is the SMILES notation for 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The canonical SMILES for 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is CCN1c2ncc(CSc3cc(C)nc(C)c3)cc2C(=O)Nc2c(C)cc(F)nc21.
What is the InChIKey of 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
The InChIKey is RGDXKPQBVYZPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-5-28-20-17(22(29)27-19-12(2)6-18(23)26-21(19)28)9-15(10-24-20)11-30-16-7-13(3)25-14(4)8-16/h6-10H,5,11H2,1-4H3,(H,27,29).
What are the key properties of 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one?
13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one has a molecular weight of 423.52 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2,6-dimethyl-4-pyridinyl)sulfanylmethyl]-2-ethyl-5-fluoro-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one is sourced from PubChem (CID 515051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).