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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Related Compounds

4-Methyl-3-[(pyridin-4-ylmethyl)-amino]-benzoic acid
CID 6472151
4-Methyl-3-(pyridin-3-ylmethylamino)benzoic acid
CID 3162136
alpha-[2-Amino-4-trifluoromethyl]-beta-[4-pyridyl]acrylic acid
CID 5376043
2-Amino-4-(3-fluoro-4-pyridinyl)benzoic acid
CID 117779436
3-(Ethylamino)-4-(3-fluoro-4-pyridinyl)benzoic acid
CID 117781229
2-amino-N-[(3-aminophenyl)methoxy]-8-[5-(hydroxymethyl)-3-pyridinyl]-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide
CID 169924944
2-amino-N-[(4-aminophenyl)methoxy]-8-[5-(hydroxymethyl)-3-pyridinyl]-N-(3,3,3-trifluoropropyl)-3H-1-benzazepine-4-carboxamide
CID 169929142
(E)-3-(5-fluoro-3-pyridinyl)-N-[5-(hydroxymethyl)-2-methylphenyl]prop-2-enamide
CID 112366173
2-Amino-6-fluoro-4-(pyridin-3-yl)benzoic acid
CID 154578267
2-Amino-4-(2-fluoro-3-pyridinyl)benzoic acid
CID 166322809
(3-Amino-4-(5-fluoropyridin-3-yl)phenyl)methanol
CID 178395907
3-Amino-4-(6-(trifluoromethyl)pyridin-3-yl)benzoic acid
CID 178399431

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).