propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

C17H23NO2 — CID 154178734

IUPACpropan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=CC=C2C=C3CCCC3CC21
InChIInChI=1S/C17H23NO2/c1-12(2)20-17(19)18-9-4-3-6-15-10-13-7-5-8-14(13)11-16(15)18/h3-4,6,10,12,14,16H,5,7-9,11H2,1-2H3
InChIKeyFMICYDNAGVIAFP-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.83
Rot. Bonds1

About propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate

propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (PubChem CID 154178734) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
PubChem CID154178734
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Namepropan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate
SMILESCC(C)OC(=O)N1CC=CC=C2C=C3CCCC3CC21
InChIInChI=1S/C17H23NO2/c1-12(2)20-17(19)18-9-4-3-6-15-10-13-7-5-8-14(13)11-16(15)18/h3-4,6,10,12,14,16H,5,7-9,11H2,1-2H3
InChIKeyFMICYDNAGVIAFP-UHFFFAOYSA-N
XLogP3.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The IUPAC name of propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate (CID 154178734) is propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate.
What is the SMILES notation for propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The canonical SMILES for propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is CC(C)OC(=O)N1CC=CC=C2C=C3CCCC3CC21.
What is the InChIKey of propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
The InChIKey is FMICYDNAGVIAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12(2)20-17(19)18-9-4-3-6-15-10-13-7-5-8-14(13)11-16(15)18/h3-4,6,10,12,14,16H,5,7-9,11H2,1-2H3.
What are the key properties of propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate?
propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7,8,9,9a,10,10a-hexahydro-2H-cyclopenta[h][1]benzazepine-1-carboxylate is sourced from PubChem (CID 154178734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).