[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone

C23H25NO4 — CID 154820850

IUPAC[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2cccc(C(=O)N3C[C@@H]4[C@H](CO)[C@H]5CC[C@]4(C3)O5)c2)c1
InChIInChI=1S/C23H25NO4/c1-27-18-7-3-5-16(11-18)15-4-2-6-17(10-15)22(26)24-12-20-19(13-25)21-8-9-23(20,14-24)28-21/h2-7,10-11,19-21,25H,8-9,12-14H2,1H3/t19-,20+,21+,23+/m0/s1
InChIKeyNLRZKPTYRKWCEL-ZZLPTCMGSA-N
MW379.46 g/mol
LogP2.97
Rot. Bonds4

About [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone

[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone (PubChem CID 154820850) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone
PubChem CID154820850
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone
SMILESCOc1cccc(-c2cccc(C(=O)N3C[C@@H]4[C@H](CO)[C@H]5CC[C@]4(C3)O5)c2)c1
InChIInChI=1S/C23H25NO4/c1-27-18-7-3-5-16(11-18)15-4-2-6-17(10-15)22(26)24-12-20-19(13-25)21-8-9-23(20,14-24)28-21/h2-7,10-11,19-21,25H,8-9,12-14H2,1H3/t19-,20+,21+,23+/m0/s1
InChIKeyNLRZKPTYRKWCEL-ZZLPTCMGSA-N
XLogP2.97
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone with MolForge

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Related Compounds

[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 154823246
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 154819873
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(2-methoxyphenyl)propan-1-one
CID 155912226
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-2-naphthalen-2-yloxyethanone
CID 155915142
3-methoxy-N-[[(1S,5S,6R,7R)-3-(4-methylpent-3-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155499617
[(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 155505353
4-methoxy-N-[[(1S,5S,6R,7R)-3-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]benzamide
CID 155497915
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[3-(3-methoxyphenyl)phenyl]methanone
CID 70731735
2-(2,4-difluorophenyl)-1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]ethanone
CID 154821255
[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
CID 163315075
1-[(1S,5S,6R,7R)-3-(3-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155494941
methyl 4-[3-(3-methoxyphenyl)benzoyl]piperazine-1-carboxylate
CID 134801650

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone?
The IUPAC name of [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone (CID 154820850) is [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone.
What is the SMILES notation for [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone?
The canonical SMILES for [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone is COc1cccc(-c2cccc(C(=O)N3C[C@@H]4[C@H](CO)[C@H]5CC[C@]4(C3)O5)c2)c1.
What is the InChIKey of [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone?
The InChIKey is NLRZKPTYRKWCEL-ZZLPTCMGSA-N. The full InChI is InChI=1S/C23H25NO4/c1-27-18-7-3-5-16(11-18)15-4-2-6-17(10-15)22(26)24-12-20-19(13-25)21-8-9-23(20,14-24)28-21/h2-7,10-11,19-21,25H,8-9,12-14H2,1H3/t19-,20+,21+,23+/m0/s1.
What are the key properties of [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone?
[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone has a molecular weight of 379.46 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-[3-(3-methoxyphenyl)phenyl]methanone is sourced from PubChem (CID 154820850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).