[9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride

C20H22ClN3O6 — CID 126685991

IUPAC[9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride
SMILESCC1COc2cc(N3C[C@@H]4C(N)[C@@H]4C3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21.Cl
InChIInChI=1S/C20H21N3O6.ClH/c1-8-7-28-13-4-9(23-5-11-12(6-23)15(11)21)2-3-10(13)16-14(8)17(24)18(19(25)22-16)29-20(26)27;/h2-4,8,11-12,15H,5-7,21H2,1H3,(H,26,27)(H2,22,24,25);1H/t8?,11-,12+,15?;
InChIKeyWNBHGMACRKJLJA-CLNYXVTKSA-N
MW435.86 g/mol
LogP2.12
Rot. Bonds2

About [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride

[9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride (PubChem CID 126685991) has the molecular formula C20H22ClN3O6 and a molecular weight of 435.86 g/mol. Its IUPAC name is [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride.

Molecular Properties

Compound Name[9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride
PubChem CID126685991
Molecular FormulaC20H22ClN3O6
Molecular Weight435.86 g/mol
Exact Mass435.12
IUPAC Name[9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride
SMILESCC1COc2cc(N3C[C@@H]4C(N)[C@@H]4C3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21.Cl
InChIInChI=1S/C20H21N3O6.ClH/c1-8-7-28-13-4-9(23-5-11-12(6-23)15(11)21)2-3-10(13)16-14(8)17(24)18(19(25)22-16)29-20(26)27;/h2-4,8,11-12,15H,5-7,21H2,1H3,(H,26,27)(H2,22,24,25);1H/t8?,11-,12+,15?;
InChIKeyWNBHGMACRKJLJA-CLNYXVTKSA-N
XLogP2.12
TPSA138.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.86
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

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
[9-[3-(dimethylamino)pyrrolidin-1-yl]-4-hydroxy-5-methyl-2-oxo-5,6-dihydro-1H-[1]benzoxepino[5,4-b]pyridin-3-yl] hydrogen carbonate
CID 126686064
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
[14-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaen-5-yl] hydrogen carbonate
CID 126686112
(4-hydroxy-5-methyl-2-oxo-8-pyrrolidin-1-yl-5,6-dihydro-1H-benzo[h]quinolin-3-yl) hydrogen carbonate
CID 126686125
9-[(1R,5S)-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
CID 71282249
6-[4-[(1R,5S)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-2-methylphenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71292573
[13-[4-(dimethylamino)piperidin-1-yl]-6-hydroxy-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride
CID 126685974
6-[4-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-4-hydroxy-5-methyl-2-oxo-1H-pyridine-3-carboxylic acid
CID 71292537
(4-hydroxy-7-methyl-2-oxo-9-pyrrolidin-1-yl-5,6-dihydro-1H-pyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
CID 126686073
[6-hydroxy-13-(4-methyl-1,4-diazepan-1-yl)-4-oxo-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),5,12,14-pentaen-5-yl] hydrogen carbonate;hydrochloride
CID 126686050
(4-hydroxy-2-oxo-9-pyrrolidin-1-yl-1,5,6,7-tetrahydropyrido[3,2-d][1]benzazepin-3-yl) hydrogen carbonate
CID 126685980

Frequently Asked Questions

What is the IUPAC name of [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride?
The IUPAC name of [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride (CID 126685991) is [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride.
What is the SMILES notation for [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride?
The canonical SMILES for [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride is CC1COc2cc(N3C[C@@H]4C(N)[C@@H]4C3)ccc2-c2[nH]c(=O)c(OC(=O)O)c(O)c21.Cl.
What is the InChIKey of [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride?
The InChIKey is WNBHGMACRKJLJA-CLNYXVTKSA-N. The full InChI is InChI=1S/C20H21N3O6.ClH/c1-8-7-28-13-4-9(23-5-11-12(6-23)15(11)21)2-3-10(13)16-14(8)17(24)18(19(25)22-16)29-20(26)27;/h2-4,8,11-12,15H,5-7,21H2,1H3,(H,26,27)(H2,22,24,25);1H/t8?,11-,12+,15?;.
What are the key properties of [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride?
[9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride has a molecular weight of 435.86 g/mol, XLogP of 2.12, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(1R,5S)-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]pyridin-3-yl] hydrogen carbonate;hydrochloride is sourced from PubChem (CID 126685991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).