(2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one

C21H29NO3 — CID 177058033

IUPAC(2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
SMILESCC(C)[C@H]1COC2C[C@@H](OCc3ccccc3)C[C@H]3CCC(=O)N1C23
InChIInChI=1S/C21H29NO3/c1-14(2)18-13-25-19-11-17(24-12-15-6-4-3-5-7-15)10-16-8-9-20(23)22(18)21(16)19/h3-7,14,16-19,21H,8-13H2,1-2H3/t16-,17+,18-,19?,21?/m1/s1
InChIKeySLGZTRGADHMYPA-XKOUDLJSSA-N
MW343.47 g/mol
LogP3.40
Rot. Bonds4

About (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one

(2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one (PubChem CID 177058033) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one.

Molecular Properties

Compound Name(2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
PubChem CID177058033
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name(2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
SMILESCC(C)[C@H]1COC2C[C@@H](OCc3ccccc3)C[C@H]3CCC(=O)N1C23
InChIInChI=1S/C21H29NO3/c1-14(2)18-13-25-19-11-17(24-12-15-6-4-3-5-7-15)10-16-8-9-20(23)22(18)21(16)19/h3-7,14,16-19,21H,8-13H2,1-2H3/t16-,17+,18-,19?,21?/m1/s1
InChIKeySLGZTRGADHMYPA-XKOUDLJSSA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,6R)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-6-[[4-(trifluoromethyl)phenyl]methoxy]-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
CID 177058021
(2S,7S,9R)-2-propan-2-yl-7-[[4-(trifluoromethyl)phenyl]methoxy]-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one
CID 177058051
8-Methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 76044718
(2S,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 135050355
1-Methyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one
CID 132108571
1-Ethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one
CID 132108645
1-Butyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidin-2-one
CID 132108647
1-phenyl-3,4,7,8,9,9a-hexahydro-1H-pyrido[2,1-c][1,4]oxazin-6-one
CID 141172706
ethene;(6S,9R)-6-(methoxymethyl)-7,9-bis(phenylmethoxy)-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-one
CID 145640002
(7R,8R,9R,9aR)-7,8,9-tris(phenylmethoxy)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 10838152
(2S,4aR,5S)-2-[2-(methoxymethoxy)ethyl]-5-phenylmethoxy-3,4,4a,5,6,7-hexahydro-2H-pyrido[1,2-b]oxazin-8-one
CID 15487191
(6S,8S,9aR)-8-methyl-6-(phenylmethoxymethyl)-1,2,3,6,7,8,9,9a-octahydroquinolizin-4-one
CID 53483425

Frequently Asked Questions

What is the IUPAC name of (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one?
The IUPAC name of (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one (CID 177058033) is (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one.
What is the SMILES notation for (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one?
The canonical SMILES for (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one is CC(C)[C@H]1COC2C[C@@H](OCc3ccccc3)C[C@H]3CCC(=O)N1C23.
What is the InChIKey of (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one?
The InChIKey is SLGZTRGADHMYPA-XKOUDLJSSA-N. The full InChI is InChI=1S/C21H29NO3/c1-14(2)18-13-25-19-11-17(24-12-15-6-4-3-5-7-15)10-16-8-9-20(23)22(18)21(16)19/h3-7,14,16-19,21H,8-13H2,1-2H3/t16-,17+,18-,19?,21?/m1/s1.
What are the key properties of (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one?
(2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one has a molecular weight of 343.47 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7S,9R)-7-phenylmethoxy-2-propan-2-yl-4-oxa-1-azatricyclo[7.3.1.05,13]tridecan-12-one is sourced from PubChem (CID 177058033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).