9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid

C20H21N3O5 — CID 123514544

IUPAC9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
SMILESCC1COc2cc(N3CC4C(N)C4C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21
InChIInChI=1S/C20H21N3O5/c1-8-7-28-13-4-9(23-5-11-12(6-23)16(11)21)2-3-10(13)17-14(8)18(24)15(20(26)27)19(25)22-17/h2-4,8,11-12,16H,5-7,21H2,1H3,(H,26,27)(H2,22,24,25)
InChIKeyTYDGXLFLZZPLFT-UHFFFAOYSA-N
MW383.40 g/mol
LogP1.33
Rot. Bonds2

About 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid

9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid (PubChem CID 123514544) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
PubChem CID123514544
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid
SMILESCC1COc2cc(N3CC4C(N)C4C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21
InChIInChI=1S/C20H21N3O5/c1-8-7-28-13-4-9(23-5-11-12(6-23)16(11)21)2-3-10(13)17-14(8)18(24)15(20(26)27)19(25)22-17/h2-4,8,11-12,16H,5-7,21H2,1H3,(H,26,27)(H2,22,24,25)
InChIKeyTYDGXLFLZZPLFT-UHFFFAOYSA-N
XLogP1.33
TPSA128.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid?
The IUPAC name of 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid (CID 123514544) is 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid?
The canonical SMILES for 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid is CC1COc2cc(N3CC4C(N)C4C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21.
What is the InChIKey of 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid?
The InChIKey is TYDGXLFLZZPLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-8-7-28-13-4-9(23-5-11-12(6-23)16(11)21)2-3-10(13)17-14(8)18(24)15(20(26)27)19(25)22-17/h2-4,8,11-12,16H,5-7,21H2,1H3,(H,26,27)(H2,22,24,25).
What are the key properties of 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid?
9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid has a molecular weight of 383.40 g/mol, XLogP of 1.33, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 123514544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).