2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid

C18H23N3O3 — CID 66961936

IUPAC2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid
SMILESNC1=Nc2cc(CCCN3CCOCC3)ccc2C=C(C(=O)O)C1
InChIInChI=1S/C18H23N3O3/c19-17-12-15(18(22)23)11-14-4-3-13(10-16(14)20-17)2-1-5-21-6-8-24-9-7-21/h3-4,10-11H,1-2,5-9,12H2,(H2,19,20)(H,22,23)
InChIKeyMUNWZDUGSHRYDZ-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.81
Rot. Bonds5

About 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid

2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid (PubChem CID 66961936) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid
PubChem CID66961936
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid
SMILESNC1=Nc2cc(CCCN3CCOCC3)ccc2C=C(C(=O)O)C1
InChIInChI=1S/C18H23N3O3/c19-17-12-15(18(22)23)11-14-4-3-13(10-16(14)20-17)2-1-5-21-6-8-24-9-7-21/h3-4,10-11H,1-2,5-9,12H2,(H2,19,20)(H,22,23)
InChIKeyMUNWZDUGSHRYDZ-UHFFFAOYSA-N
XLogP1.81
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid (CID 66961936) is 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid is NC1=Nc2cc(CCCN3CCOCC3)ccc2C=C(C(=O)O)C1.
What is the InChIKey of 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid?
The InChIKey is MUNWZDUGSHRYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3/c19-17-12-15(18(22)23)11-14-4-3-13(10-16(14)20-17)2-1-5-21-6-8-24-9-7-21/h3-4,10-11H,1-2,5-9,12H2,(H2,19,20)(H,22,23).
What are the key properties of 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid?
2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-(3-morpholin-4-ylpropyl)-3H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 66961936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).