9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride

C34H34ClN3O5 — CID 71282273

IUPAC9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride
SMILESCC1COc2cc(N3C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21.Cl
InChIInChI=1S/C34H33N3O5.ClH/c1-20-19-42-27-14-23(12-13-24(27)30-28(20)32(38)29(34(40)41)33(39)35-30)36-17-25-26(18-36)31(25)37(15-21-8-4-2-5-9-21)16-22-10-6-3-7-11-22;/h2-14,20,25-26,31H,15-19H2,1H3,(H,40,41)(H2,35,38,39);1H/t20?,25-,26+,31?;
InChIKeyNTZSJPYUYXQNOO-WODPBLHHSA-N
MW600.12 g/mol
LogP5.50
Rot. Bonds7

About 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride

9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride (PubChem CID 71282273) has the molecular formula C34H34ClN3O5 and a molecular weight of 600.12 g/mol. Its IUPAC name is 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride.

Molecular Properties

Compound Name9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride
PubChem CID71282273
Molecular FormulaC34H34ClN3O5
Molecular Weight600.12 g/mol
Exact Mass599.22
IUPAC Name9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride
SMILESCC1COc2cc(N3C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21.Cl
InChIInChI=1S/C34H33N3O5.ClH/c1-20-19-42-27-14-23(12-13-24(27)30-28(20)32(38)29(34(40)41)33(39)35-30)36-17-25-26(18-36)31(25)37(15-21-8-4-2-5-9-21)16-22-10-6-3-7-11-22;/h2-14,20,25-26,31H,15-19H2,1H3,(H,40,41)(H2,35,38,39);1H/t20?,25-,26+,31?;
InChIKeyNTZSJPYUYXQNOO-WODPBLHHSA-N
XLogP5.50
TPSA106.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.12
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride?
The IUPAC name of 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride (CID 71282273) is 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride.
What is the SMILES notation for 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride?
The canonical SMILES for 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride is CC1COc2cc(N3C[C@@H]4C(N(Cc5ccccc5)Cc5ccccc5)[C@@H]4C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21.Cl.
What is the InChIKey of 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride?
The InChIKey is NTZSJPYUYXQNOO-WODPBLHHSA-N. The full InChI is InChI=1S/C34H33N3O5.ClH/c1-20-19-42-27-14-23(12-13-24(27)30-28(20)32(38)29(34(40)41)33(39)35-30)36-17-25-26(18-36)31(25)37(15-21-8-4-2-5-9-21)16-22-10-6-3-7-11-22;/h2-14,20,25-26,31H,15-19H2,1H3,(H,40,41)(H2,35,38,39);1H/t20?,25-,26+,31?;.
What are the key properties of 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride?
9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride has a molecular weight of 600.12 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S,5R)-6-(dibenzylamino)-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;hydrochloride is sourced from PubChem (CID 71282273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).