(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

C22H32N2O2 — CID 11142848

IUPAC(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC1=NO[C@@H]([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C1
InChIInChI=1S/C22H32N2O2/c1-15-10-11-18-19(12-15)25-21(20-13-16(2)23-26-20)24(22(18,3)4)14-17-8-6-5-7-9-17/h5-9,15,18-21H,10-14H2,1-4H3/t15-,18-,19-,20-,21+/m1/s1
InChIKeyXXCKQNKGPIYVDG-WEUUYRGXSA-N
MW356.51 g/mol
LogP4.59
Rot. Bonds3

About (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine

(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (PubChem CID 11142848) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.

Molecular Properties

Compound Name(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
PubChem CID11142848
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
SMILESCC1=NO[C@@H]([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C1
InChIInChI=1S/C22H32N2O2/c1-15-10-11-18-19(12-15)25-21(20-13-16(2)23-26-20)24(22(18,3)4)14-17-8-6-5-7-9-17/h5-9,15,18-21H,10-14H2,1-4H3/t15-,18-,19-,20-,21+/m1/s1
InChIKeyXXCKQNKGPIYVDG-WEUUYRGXSA-N
XLogP4.59
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine with MolForge

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Related Compounds

1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[(2-isopropyl-5-methylcyclohexyl)oxy]-2-propanol
CID 4678342
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CID 11661576
(2S,2'S,4a'S,7'R,8a'R)-2-(3-Benzyl-4',4',7'-trimethyl-octahydro-2H-benzo[e][1,3] oxazin-2'-yl)-1,1,1-trifluorohexan-2-ol
CID 11704608
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluoro-3-methylbutan-2-ol
CID 135054250
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluorohexan-2-ol
CID 135054251
(2S)-2-(3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl)-1,1,1-trifluorobutan-2-ol
CID 135054571
(2S,4aS,7R,8aR)-3-benzyl-2-[(4R,5R)-3,5-diphenyl-4,5-dihydro-1,2-oxazol-4-yl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300093
(2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol
CID 11538570
(2R)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-ol
CID 11546413
[(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorohexan-2-yl]oxy-trimethylsilane
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[(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluoro-3-methylbutan-2-yl]oxy-trimethylsilane
CID 11598271
(2S)-2-[(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazin-2-yl]-1,1,1-trifluorobutan-2-ol
CID 11668450

Frequently Asked Questions

What is the IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The IUPAC name of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine (CID 11142848) is (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine.
What is the SMILES notation for (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The canonical SMILES for (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is CC1=NO[C@@H]([C@@H]2O[C@@H]3C[C@H](C)CC[C@H]3C(C)(C)N2Cc2ccccc2)C1.
What is the InChIKey of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
The InChIKey is XXCKQNKGPIYVDG-WEUUYRGXSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-15-10-11-18-19(12-15)25-21(20-13-16(2)23-26-20)24(22(18,3)4)14-17-8-6-5-7-9-17/h5-9,15,18-21H,10-14H2,1-4H3/t15-,18-,19-,20-,21+/m1/s1.
What are the key properties of (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine?
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine has a molecular weight of 356.51 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(5R)-3-methyl-4,5-dihydro-1,2-oxazol-5-yl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine is sourced from PubChem (CID 11142848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).