(1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane

C18H25NO2 — CID 71483626

IUPAC(1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane
SMILESc1ccc(COC[C@@H]2CCC[C@@]34CCC[C@@H]3CON24)cc1
InChIInChI=1S/C18H25NO2/c1-2-6-15(7-3-1)12-20-14-17-9-5-11-18-10-4-8-16(18)13-21-19(17)18/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+,18+/m1/s1
InChIKeyRBQBNFMACCYOHH-SQNIBIBYSA-N
MW287.40 g/mol
LogP3.54
Rot. Bonds4

About (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane

(1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane (PubChem CID 71483626) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane.

Molecular Properties

Compound Name(1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane
PubChem CID71483626
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name(1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane
SMILESc1ccc(COC[C@@H]2CCC[C@@]34CCC[C@@H]3CON24)cc1
InChIInChI=1S/C18H25NO2/c1-2-6-15(7-3-1)12-20-14-17-9-5-11-18-10-4-8-16(18)13-21-19(17)18/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+,18+/m1/s1
InChIKeyRBQBNFMACCYOHH-SQNIBIBYSA-N
XLogP3.54
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane 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

(2R,3aR,4S)-2-phenyl-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine
CID 101467124
(2S,3aS,4S)-2-phenyl-4-phenylmethoxy-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridine
CID 101467126
(2R,3aR,5S)-2-butyl-7,7-dimethyl-5-phenyl-3,3a,5,6-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine
CID 10989878
2-[(2R,2'S,3aS,7S)-2'-(hydroxymethyl)spiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,1'-cyclopentane]-2-yl]-3-phenylmethoxypropan-1-ol
CID 44186217
(2R,3aS,7S)-3a-pent-4-enyl-2-phenyl-7-(phenylmethoxymethyl)-2,3,4,5,6,7-hexahydro-[1,2]oxazolo[2,3-a]pyridine
CID 71483476
methyl (1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane-6-carboxylate
CID 71483628
trimethyl-[2-[(1S,5S,6R,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-6-yl]ethynyl]silane
CID 71483630
[(1'S,2R,3aS,7S)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol
CID 139190168
[(1'R,2S,3aR,7R)-2-phenylspiro[2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-a]pyridine-7,2'-cyclopentane]-1'-yl]methanol
CID 139190169

Frequently Asked Questions

What is the IUPAC name of (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane?
The IUPAC name of (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane (CID 71483626) is (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane.
What is the SMILES notation for (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane?
The canonical SMILES for (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane is c1ccc(COC[C@@H]2CCC[C@@]34CCC[C@@H]3CON24)cc1.
What is the InChIKey of (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane?
The InChIKey is RBQBNFMACCYOHH-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-2-6-15(7-3-1)12-20-14-17-9-5-11-18-10-4-8-16(18)13-21-19(17)18/h1-3,6-7,16-17H,4-5,8-14H2/t16-,17+,18+/m1/s1.
What are the key properties of (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane?
(1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane has a molecular weight of 287.40 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9S)-9-(phenylmethoxymethyl)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecane is sourced from PubChem (CID 71483626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).