5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid

C14H17NO2 — CID 142775639

IUPAC5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid
SMILESO=C(O)N1C=CCCC2=C1C1=C(CCC1)CC2
InChIInChI=1S/C14H17NO2/c16-14(17)15-9-2-1-4-11-8-7-10-5-3-6-12(10)13(11)15/h2,9H,1,3-8H2,(H,16,17)
InChIKeyCBKYEIIPBCLQKG-UHFFFAOYSA-N
MW231.29 g/mol
LogP3.80
Rot. Bonds

About 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid

5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid (PubChem CID 142775639) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid.

Molecular Properties

Compound Name5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid
PubChem CID142775639
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid
SMILESO=C(O)N1C=CCCC2=C1C1=C(CCC1)CC2
InChIInChI=1S/C14H17NO2/c16-14(17)15-9-2-1-4-11-8-7-10-5-3-6-12(10)13(11)15/h2,9H,1,3-8H2,(H,16,17)
InChIKeyCBKYEIIPBCLQKG-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid?
The IUPAC name of 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid (CID 142775639) is 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid.
What is the SMILES notation for 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid?
The canonical SMILES for 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid is O=C(O)N1C=CCCC2=C1C1=C(CCC1)CC2.
What is the InChIKey of 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid?
The InChIKey is CBKYEIIPBCLQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c16-14(17)15-9-2-1-4-11-8-7-10-5-3-6-12(10)13(11)15/h2,9H,1,3-8H2,(H,16,17).
What are the key properties of 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid?
5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid has a molecular weight of 231.29 g/mol, XLogP of 3.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,9,10-hexahydro-4H-cyclopenta[i][1]benzazepine-1-carboxylic acid is sourced from PubChem (CID 142775639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).