1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine

C26H29NO4 — CID 110183201

IUPAC1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1cc(CN2CCOC(c3ccccc3)c3ccccc3C2)cc(OC)c1OC
InChIInChI=1S/C26H29NO4/c1-28-23-15-19(16-24(29-2)26(23)30-3)17-27-13-14-31-25(20-9-5-4-6-10-20)22-12-8-7-11-21(22)18-27/h4-12,15-16,25H,13-14,17-18H2,1-3H3
InChIKeyVUYOIQIQLNPXOJ-UHFFFAOYSA-N
MW419.52 g/mol
LogP4.83
Rot. Bonds6

About 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine

1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine (PubChem CID 110183201) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine.

Molecular Properties

Compound Name1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine
PubChem CID110183201
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine
SMILESCOc1cc(CN2CCOC(c3ccccc3)c3ccccc3C2)cc(OC)c1OC
InChIInChI=1S/C26H29NO4/c1-28-23-15-19(16-24(29-2)26(23)30-3)17-27-13-14-31-25(20-9-5-4-6-10-20)22-12-8-7-11-21(22)18-27/h4-12,15-16,25H,13-14,17-18H2,1-3H3
InChIKeyVUYOIQIQLNPXOJ-UHFFFAOYSA-N
XLogP4.83
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The IUPAC name of 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine (CID 110183201) is 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine.
What is the SMILES notation for 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The canonical SMILES for 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine is COc1cc(CN2CCOC(c3ccccc3)c3ccccc3C2)cc(OC)c1OC.
What is the InChIKey of 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine?
The InChIKey is VUYOIQIQLNPXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-28-23-15-19(16-24(29-2)26(23)30-3)17-27-13-14-31-25(20-9-5-4-6-10-20)22-12-8-7-11-21(22)18-27/h4-12,15-16,25H,13-14,17-18H2,1-3H3.
What are the key properties of 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine?
1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine has a molecular weight of 419.52 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine is sourced from PubChem (CID 110183201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).