(4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H25NO4 — CID 97365245

IUPAC(4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1cc(CN2CCO[C@H]3[C@H](OC)CC[C@@H]32)cc(OC)c1
InChIInChI=1S/C17H25NO4/c1-19-13-8-12(9-14(10-13)20-2)11-18-6-7-22-17-15(18)4-5-16(17)21-3/h8-10,15-17H,4-7,11H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyBRPOGRKTAHXJFC-GVDBMIGSSA-N
MW307.39 g/mol
LogP2.08
Rot. Bonds5

About (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365245) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365245
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name(4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCOc1cc(CN2CCO[C@H]3[C@H](OC)CC[C@@H]32)cc(OC)c1
InChIInChI=1S/C17H25NO4/c1-19-13-8-12(9-14(10-13)20-2)11-18-6-7-22-17-15(18)4-5-16(17)21-3/h8-10,15-17H,4-7,11H2,1-3H3/t15-,16+,17+/m0/s1
InChIKeyBRPOGRKTAHXJFC-GVDBMIGSSA-N
XLogP2.08
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aR,7R,7aS)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124788543
(4aS,7S,7aR)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98811276
(4aS,7S,7aR)-7-ethoxy-4-[(4-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365782
(4aS,7S,7aR)-4-[(3-methoxyphenyl)methyl]-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 155876542
(4aS,7R,7aR)-7-methoxy-4-(pyridin-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380462
(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365748
(4aS,7R,7aR)-7-methoxy-4-[(5-methylthiophen-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380458
(4aS,7R,7aR)-4-[(4-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97388179
(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380477
(4aR,7S,7aS)-7-methoxy-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 133141609
(4aS,7R,7aR)-7-methoxy-4-(thiophen-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155829418
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 97365229

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365245) is (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is COc1cc(CN2CCO[C@H]3[C@H](OC)CC[C@@H]32)cc(OC)c1.
What is the InChIKey of (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is BRPOGRKTAHXJFC-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H25NO4/c1-19-13-8-12(9-14(10-13)20-2)11-18-6-7-22-17-15(18)4-5-16(17)21-3/h8-10,15-17H,4-7,11H2,1-3H3/t15-,16+,17+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 307.39 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).