propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate

C19H26INO2 — CID 86725334

IUPACpropyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate
SMILESCCCOC(=O)N1CCc2cc(I)c3c(c2CC1)C(C)(C)CC3
InChIInChI=1S/C19H26INO2/c1-4-11-23-18(22)21-9-6-13-12-16(20)15-5-8-19(2,3)17(15)14(13)7-10-21/h12H,4-11H2,1-3H3
InChIKeyAKOAXTAOOUWLRI-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.46
Rot. Bonds2

About propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate

propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate (PubChem CID 86725334) has the molecular formula C19H26INO2 and a molecular weight of 427.33 g/mol. Its IUPAC name is propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate.

Molecular Properties

Compound Namepropyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate
PubChem CID86725334
Molecular FormulaC19H26INO2
Molecular Weight427.33 g/mol
Exact Mass427.10
IUPAC Namepropyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate
SMILESCCCOC(=O)N1CCc2cc(I)c3c(c2CC1)C(C)(C)CC3
InChIInChI=1S/C19H26INO2/c1-4-11-23-18(22)21-9-6-13-12-16(20)15-5-8-19(2,3)17(15)14(13)7-10-21/h12H,4-11H2,1-3H3
InChIKeyAKOAXTAOOUWLRI-UHFFFAOYSA-N
XLogP4.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate?
The IUPAC name of propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate (CID 86725334) is propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate.
What is the SMILES notation for propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate?
The canonical SMILES for propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate is CCCOC(=O)N1CCc2cc(I)c3c(c2CC1)C(C)(C)CC3.
What is the InChIKey of propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate?
The InChIKey is AKOAXTAOOUWLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26INO2/c1-4-11-23-18(22)21-9-6-13-12-16(20)15-5-8-19(2,3)17(15)14(13)7-10-21/h12H,4-11H2,1-3H3.
What are the key properties of propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate?
propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate has a molecular weight of 427.33 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 7-iodo-10,10-dimethyl-1,2,4,5,8,9-hexahydrocyclopenta[i][3]benzazepine-3-carboxylate is sourced from PubChem (CID 86725334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).