(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

C17H22ClNO4 — CID 98811866

IUPAC(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cc(OC)ccc1Cl
InChIInChI=1S/C17H22ClNO4/c1-3-22-16-14-6-7-15(16)23-9-8-19(14)17(20)12-10-11(21-2)4-5-13(12)18/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyOJSIVOLQDXQMCA-OAGGEKHMSA-N
MW339.82 g/mol
LogP2.76
Rot. Bonds4

About (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (PubChem CID 98811866) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
PubChem CID98811866
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cc(OC)ccc1Cl
InChIInChI=1S/C17H22ClNO4/c1-3-22-16-14-6-7-15(16)23-9-8-19(14)17(20)12-10-11(21-2)4-5-13(12)18/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-,15-,16+/m1/s1
InChIKeyOJSIVOLQDXQMCA-OAGGEKHMSA-N
XLogP2.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811849
[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811848
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811817
1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811860
(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131653575
2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone
CID 124801092
(3-chloro-4-fluorophenyl)-[(1R,6R,9S)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811724
[(5aR,8aR)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-chloro-5-methoxyphenyl)methanone
CID 124795503
(1R,6R,9R)-9-ethoxy-5-[(3-methoxyphenyl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98817590
1-(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-2-thiophen-3-ylethanone
CID 131655302
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-4-ylmethanone
CID 98811723

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The IUPAC name of (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (CID 98811866) is (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.
What is the SMILES notation for (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The canonical SMILES for (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is CCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cc(OC)ccc1Cl.
What is the InChIKey of (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The InChIKey is OJSIVOLQDXQMCA-OAGGEKHMSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-3-22-16-14-6-7-15(16)23-9-8-19(14)17(20)12-10-11(21-2)4-5-13(12)18/h4-5,10,14-16H,3,6-9H2,1-2H3/t14-,15-,16+/m1/s1.
What are the key properties of (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone has a molecular weight of 339.82 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is sourced from PubChem (CID 98811866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).