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

C16H23NO2 — CID 97365748

IUPAC(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccc1C
InChIInChI=1S/C16H23NO2/c1-12-5-3-4-6-13(12)11-17-9-10-19-16-14(17)7-8-15(16)18-2/h3-6,14-16H,7-11H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeySMXIZWHURSLCSS-HRCADAONSA-N
MW261.36 g/mol
LogP2.37
Rot. Bonds3

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

(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97365748) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97365748
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccc1C
InChIInChI=1S/C16H23NO2/c1-12-5-3-4-6-13(12)11-17-9-10-19-16-14(17)7-8-15(16)18-2/h3-6,14-16H,7-11H2,1-2H3/t14-,15-,16+/m0/s1
InChIKeySMXIZWHURSLCSS-HRCADAONSA-N
XLogP2.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

(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,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-[(3,5-dimethoxyphenyl)methyl]-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365245
(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
(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)-4-(cyclopropylmethyl)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380477
(4aS,7S,7aR)-4-[(2-methoxyphenyl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365940
(4aR,7S,7aS)-7-(cyclopropylmethoxy)-4-[(2-methoxy-3-pyridinyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124795449
(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]-3-(2-chlorophenyl)propan-1-one
CID 97365261
(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)-7-ethoxy-4-[(3-methoxyphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 98811276

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97365748) is (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1ccccc1C.
What is the InChIKey of (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is SMXIZWHURSLCSS-HRCADAONSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-5-3-4-6-13(12)11-17-9-10-19-16-14(17)7-8-15(16)18-2/h3-6,14-16H,7-11H2,1-2H3/t14-,15-,16+/m0/s1.
What are the key properties of (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 261.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-methoxy-4-[(2-methylphenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97365748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).