propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate

C18H17NO2 — CID 42635340

IUPACpropan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)C=Nc1ccccc1C2
InChIInChI=1S/C18H17NO2/c1-12(2)21-18(20)15-8-7-13-9-14-5-3-4-6-17(14)19-11-16(13)10-15/h3-8,10-12H,9H2,1-2H3
InChIKeyUEPSNNTWMCXJDD-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.91
Rot. Bonds2

About propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate

propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate (PubChem CID 42635340) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate
PubChem CID42635340
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namepropan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate
SMILESCC(C)OC(=O)c1ccc2c(c1)C=Nc1ccccc1C2
InChIInChI=1S/C18H17NO2/c1-12(2)21-18(20)15-8-7-13-9-14-5-3-4-6-17(14)19-11-16(13)10-15/h3-8,10-12H,9H2,1-2H3
InChIKeyUEPSNNTWMCXJDD-UHFFFAOYSA-N
XLogP3.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate?
The IUPAC name of propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate (CID 42635340) is propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate.
What is the SMILES notation for propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate?
The canonical SMILES for propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate is CC(C)OC(=O)c1ccc2c(c1)C=Nc1ccccc1C2.
What is the InChIKey of propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate?
The InChIKey is UEPSNNTWMCXJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-12(2)21-18(20)15-8-7-13-9-14-5-3-4-6-17(14)19-11-16(13)10-15/h3-8,10-12H,9H2,1-2H3.
What are the key properties of propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate?
propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 11H-benzo[c][1]benzazepine-8-carboxylate is sourced from PubChem (CID 42635340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).