8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

C24H21FN6 — CID 166547565

IUPAC8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1nnc2nc(N3CCCCc4c(C#CC5CC5)cccc43)c3c(F)cncc3n12
InChIInChI=1S/C24H21FN6/c1-15-28-29-24-27-23(22-19(25)13-26-14-21(22)31(15)24)30-12-3-2-6-18-17(5-4-7-20(18)30)11-10-16-8-9-16/h4-5,7,13-14,16H,2-3,6,8-9,12H2,1H3
InChIKeyDJIASFGOLMFSNN-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.36
Rot. Bonds1

About 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene

8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (PubChem CID 166547565) has the molecular formula C24H21FN6 and a molecular weight of 412.47 g/mol. Its IUPAC name is 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
PubChem CID166547565
Molecular FormulaC24H21FN6
Molecular Weight412.47 g/mol
Exact Mass412.18
IUPAC Name8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
SMILESCc1nnc2nc(N3CCCCc4c(C#CC5CC5)cccc43)c3c(F)cncc3n12
InChIInChI=1S/C24H21FN6/c1-15-28-29-24-27-23(22-19(25)13-26-14-21(22)31(15)24)30-12-3-2-6-18-17(5-4-7-20(18)30)11-10-16-8-9-16/h4-5,7,13-14,16H,2-3,6,8-9,12H2,1H3
InChIKeyDJIASFGOLMFSNN-UHFFFAOYSA-N
XLogP4.36
TPSA59.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The IUPAC name of 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene (CID 166547565) is 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene.
What is the SMILES notation for 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The canonical SMILES for 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is Cc1nnc2nc(N3CCCCc4c(C#CC5CC5)cccc43)c3c(F)cncc3n12.
What is the InChIKey of 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
The InChIKey is DJIASFGOLMFSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6/c1-15-28-29-24-27-23(22-19(25)13-26-14-21(22)31(15)24)30-12-3-2-6-18-17(5-4-7-20(18)30)11-10-16-8-9-16/h4-5,7,13-14,16H,2-3,6,8-9,12H2,1H3.
What are the key properties of 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene?
8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene has a molecular weight of 412.47 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene is sourced from PubChem (CID 166547565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).