2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid

C17H15N3O3 — CID 66961829

IUPAC2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
SMILESNC1=Nc2cc(-c3cncc(CO)c3)ccc2C=C(C(=O)O)C1
InChIInChI=1S/C17H15N3O3/c18-16-6-13(17(22)23)4-12-2-1-11(5-15(12)20-16)14-3-10(9-21)7-19-8-14/h1-5,7-8,21H,6,9H2,(H2,18,20)(H,22,23)
InChIKeyYHTGZIWRPVWODX-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.10
Rot. Bonds3

About 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid

2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid (PubChem CID 66961829) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid.

Molecular Properties

Compound Name2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
PubChem CID66961829
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid
SMILESNC1=Nc2cc(-c3cncc(CO)c3)ccc2C=C(C(=O)O)C1
InChIInChI=1S/C17H15N3O3/c18-16-6-13(17(22)23)4-12-2-1-11(5-15(12)20-16)14-3-10(9-21)7-19-8-14/h1-5,7-8,21H,6,9H2,(H2,18,20)(H,22,23)
InChIKeyYHTGZIWRPVWODX-UHFFFAOYSA-N
XLogP2.10
TPSA108.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid?
The IUPAC name of 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid (CID 66961829) is 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid.
What is the SMILES notation for 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid?
The canonical SMILES for 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid is NC1=Nc2cc(-c3cncc(CO)c3)ccc2C=C(C(=O)O)C1.
What is the InChIKey of 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid?
The InChIKey is YHTGZIWRPVWODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c18-16-6-13(17(22)23)4-12-2-1-11(5-15(12)20-16)14-3-10(9-21)7-19-8-14/h1-5,7-8,21H,6,9H2,(H2,18,20)(H,22,23).
What are the key properties of 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid?
2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid has a molecular weight of 309.33 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-[5-(hydroxymethyl)-3-pyridinyl]-3H-1-benzazepine-4-carboxylic acid is sourced from PubChem (CID 66961829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).