(1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine

C33H29NO2 — CID 102522777

IUPAC(1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
SMILESCc1oc(-c2ccccc2)c2c1C[C@H](c1ccccc1)ON(Cc1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C33H29NO2/c1-24-29-22-30(26-16-8-3-9-17-26)36-34(23-25-14-6-2-7-15-25)32(27-18-10-4-11-19-27)31(29)33(35-24)28-20-12-5-13-21-28/h2-21,30,32H,22-23H2,1H3/t30-,32-/m1/s1
InChIKeyXBDBHMHYPYNQKI-XLJNKUFUSA-N
MW471.60 g/mol
LogP8.08
Rot. Bonds5

About (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine

(1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine (PubChem CID 102522777) has the molecular formula C33H29NO2 and a molecular weight of 471.60 g/mol. Its IUPAC name is (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine.

Molecular Properties

Compound Name(1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
PubChem CID102522777
Molecular FormulaC33H29NO2
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC Name(1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
SMILESCc1oc(-c2ccccc2)c2c1C[C@H](c1ccccc1)ON(Cc1ccccc1)[C@@H]2c1ccccc1
InChIInChI=1S/C33H29NO2/c1-24-29-22-30(26-16-8-3-9-17-26)36-34(23-25-14-6-2-7-15-25)32(27-18-10-4-11-19-27)31(29)33(35-24)28-20-12-5-13-21-28/h2-21,30,32H,22-23H2,1H3/t30-,32-/m1/s1
InChIKeyXBDBHMHYPYNQKI-XLJNKUFUSA-N
XLogP8.08
TPSA25.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine with MolForge

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Launch Full Analysis

Related Compounds

(1S,4R)-1-(furan-2-yl)-6-methyl-2,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
CID 132584819
(1R,4R)-6-methyl-8-naphthalen-1-yl-1,2,4-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine
CID 132584823
2-benzyl-5-phenyl-1,2-oxazolidin-3-one
CID 15731349
(3S)-2-benzyl-3,5-diphenyl-3H-1,2-oxazole-4-carbaldehyde
CID 102452286
(3R,4R,5S)-2-benzyl-5-methyl-3-phenyl-1,2-oxazolidine-4-carbaldehyde
CID 12982841
(1S,4R)-4-(4-methoxyphenyl)-7-methyl-1,3,5-triphenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041985
(3R,3aS,6S,6aR)-1-benzyl-3,6-diphenyl-3a,4,6,6a-tetrahydro-3H-furo[3,4-c][1,2]oxazole
CID 15429864
(1S,4R)-1,3,4,5,7-pentakis-phenyl-1,4-dihydrofuro[3,4-d]oxazine
CID 102041983
(2S)-2-amino-N-[(3S,5R)-2-benzyl-5-phenyl-1,2-oxazolidin-3-yl]-3-phenylpropanamide
CID 139232531
(3S,3aS,6aR)-2-benzyl-3-phenyl-3a,4,5,6a-tetrahydro-3H-furo[3,2-d][1,2]oxazole
CID 23649728
(3R,4S)-2-benzyl-4-bromo-3-phenyl-1,2-oxazolidin-5-ol
CID 135023637
(3R,5R)-2-benzyl-5-hexyl-3-phenyl-1,2-oxazolidine
CID 11034663

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine?
The IUPAC name of (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine (CID 102522777) is (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine.
What is the SMILES notation for (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine?
The canonical SMILES for (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine is Cc1oc(-c2ccccc2)c2c1C[C@H](c1ccccc1)ON(Cc1ccccc1)[C@@H]2c1ccccc1.
What is the InChIKey of (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine?
The InChIKey is XBDBHMHYPYNQKI-XLJNKUFUSA-N. The full InChI is InChI=1S/C33H29NO2/c1-24-29-22-30(26-16-8-3-9-17-26)36-34(23-25-14-6-2-7-15-25)32(27-18-10-4-11-19-27)31(29)33(35-24)28-20-12-5-13-21-28/h2-21,30,32H,22-23H2,1H3/t30-,32-/m1/s1.
What are the key properties of (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine?
(1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine has a molecular weight of 471.60 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-2-benzyl-6-methyl-1,4,8-triphenyl-4,5-dihydro-1H-furo[3,4-d]oxazepine is sourced from PubChem (CID 102522777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).