3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one

C24H27NO3 — CID 123603516

IUPAC3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
SMILESC=C(C)C1C(=O)N2C(COCc3ccccc3)C(OCc3ccccc3)CC12
InChIInChI=1S/C24H27NO3/c1-17(2)23-20-13-22(28-15-19-11-7-4-8-12-19)21(25(20)24(23)26)16-27-14-18-9-5-3-6-10-18/h3-12,20-23H,1,13-16H2,2H3
InChIKeyXPCFAXZKXZDTTD-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.96
Rot. Bonds8

About 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one

3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 123603516) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID123603516
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one
SMILESC=C(C)C1C(=O)N2C(COCc3ccccc3)C(OCc3ccccc3)CC12
InChIInChI=1S/C24H27NO3/c1-17(2)23-20-13-22(28-15-19-11-7-4-8-12-19)21(25(20)24(23)26)16-27-14-18-9-5-3-6-10-18/h3-12,20-23H,1,13-16H2,2H3
InChIKeyXPCFAXZKXZDTTD-UHFFFAOYSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,5R)-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-propan-2-ylidene-1-azabicyclo[3.2.0]heptan-7-one
CID 90180936
1-[(2R,3S)-5-hydroxy-3-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 11121805
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(3R,4R)-1-methyl-3-(2-methylprop-2-enoyl)-4-(phenylmethoxymethyl)azetidin-2-one
CID 122625875
(2S,3S,4S,5S)-1-hydroxy-2-(2-methylprop-2-enyl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine
CID 122363134
(4R,5R,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)piperidin-2-one
CID 102444690
(3S,4R)-3-acetyl-4-(phenylmethoxymethyl)-1-tritylazetidin-2-one
CID 46931375
(6S,7S,8R,9aS)-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-1,6,7,8,9,9a-hexahydroquinolizin-4-one
CID 42640032
6-(phenylmethoxymethyl)-4-oxa-1-azabicyclo[3.1.0]hexan-2-one
CID 175256880
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(1R,2R,3R,8R,8aS)-8-hydroxy-1,2-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 10505136
[(1R,2R,3R,4R)-4-methoxy-2,3-bis(phenylmethoxy)cyclopentyl]methoxymethylbenzene
CID 101171372

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one (CID 123603516) is 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one is C=C(C)C1C(=O)N2C(COCc3ccccc3)C(OCc3ccccc3)CC12.
What is the InChIKey of 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is XPCFAXZKXZDTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-17(2)23-20-13-22(28-15-19-11-7-4-8-12-19)21(25(20)24(23)26)16-27-14-18-9-5-3-6-10-18/h3-12,20-23H,1,13-16H2,2H3.
What are the key properties of 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one?
3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 377.48 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxy-2-(phenylmethoxymethyl)-6-prop-1-en-2-yl-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 123603516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).