[3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone

C21H21IN2O — CID 163691456

IUPAC[3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)C2=CCc3ncc(-c4cccc(I)c4)nc32)CCCCC1
InChIInChI=1S/C21H21IN2O/c1-21(10-3-2-4-11-21)20(25)16-8-9-17-19(16)24-18(13-23-17)14-6-5-7-15(22)12-14/h5-8,12-13H,2-4,9-11H2,1H3
InChIKeyJTHLJOIKFXFMAL-UHFFFAOYSA-N
MW444.32 g/mol
LogP5.23
Rot. Bonds3

About [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone

[3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone (PubChem CID 163691456) has the molecular formula C21H21IN2O and a molecular weight of 444.32 g/mol. Its IUPAC name is [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone
PubChem CID163691456
Molecular FormulaC21H21IN2O
Molecular Weight444.32 g/mol
Exact Mass444.07
IUPAC Name[3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone
SMILESCC1(C(=O)C2=CCc3ncc(-c4cccc(I)c4)nc32)CCCCC1
InChIInChI=1S/C21H21IN2O/c1-21(10-3-2-4-11-21)20(25)16-8-9-17-19(16)24-18(13-23-17)14-6-5-7-15(22)12-14/h5-8,12-13H,2-4,9-11H2,1H3
InChIKeyJTHLJOIKFXFMAL-UHFFFAOYSA-N
XLogP5.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone (CID 163691456) is [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone is CC1(C(=O)C2=CCc3ncc(-c4cccc(I)c4)nc32)CCCCC1.
What is the InChIKey of [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is JTHLJOIKFXFMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IN2O/c1-21(10-3-2-4-11-21)20(25)16-8-9-17-19(16)24-18(13-23-17)14-6-5-7-15(22)12-14/h5-8,12-13H,2-4,9-11H2,1H3.
What are the key properties of [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone?
[3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 444.32 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-iodophenyl)-7H-cyclopenta[b]pyrazin-5-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 163691456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).