[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone

C20H23NO3 — CID 98811848

IUPAC[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
SMILESCCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccc2ccccc12
InChIInChI=1S/C20H23NO3/c1-2-23-19-17-10-11-18(19)24-13-12-21(17)20(22)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,17-19H,2,10-13H2,1H3/t17-,18-,19+/m1/s1
InChIKeyWXDCMARPFJJHOJ-QRVBRYPASA-N
MW325.41 g/mol
LogP3.25
Rot. Bonds3

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

[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone (PubChem CID 98811848) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
PubChem CID98811848
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
SMILESCCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccc2ccccc12
InChIInChI=1S/C20H23NO3/c1-2-23-19-17-10-11-18(19)24-13-12-21(17)20(22)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,17-19H,2,10-13H2,1H3/t17-,18-,19+/m1/s1
InChIKeyWXDCMARPFJJHOJ-QRVBRYPASA-N
XLogP3.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811849
1-benzothiophen-3-yl-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811860
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
(2-chloro-5-methoxyphenyl)-[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811866
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-4-ylmethanone
CID 98811723
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(2-ethyl-5-methylpyrazol-3-yl)methanone
CID 131653575
[(1R,6R,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-quinolin-2-ylmethanone
CID 98811679
(9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 134074577
1-(9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl)-2-thiophen-3-ylethanone
CID 131655302
1-benzothiophen-2-yl-[(1R,6R,9S)-9-prop-2-enoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 98811972
[(4aS,7S,7aR)-7-ethoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824187

Frequently Asked Questions

What is the IUPAC name of [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone (CID 98811848) is [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone is CCO[C@H]1[C@H]2CC[C@H]1OCCN2C(=O)c1cccc2ccccc12.
What is the InChIKey of [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone?
The InChIKey is WXDCMARPFJJHOJ-QRVBRYPASA-N. The full InChI is InChI=1S/C20H23NO3/c1-2-23-19-17-10-11-18(19)24-13-12-21(17)20(22)16-9-5-7-14-6-3-4-8-15(14)16/h3-9,17-19H,2,10-13H2,1H3/t17-,18-,19+/m1/s1.
What are the key properties of [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone?
[(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone has a molecular weight of 325.41 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R,9S)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 98811848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).