3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol

C28H33NO5 — CID 45175792

IUPAC3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
SMILESCOc1ccc(CN2CCOc3ccc(C(O)CCc4ccccc4)cc3C2)c(OC)c1OC
InChIInChI=1S/C28H33NO5/c1-31-26-14-11-22(27(32-2)28(26)33-3)18-29-15-16-34-25-13-10-21(17-23(25)19-29)24(30)12-9-20-7-5-4-6-8-20/h4-8,10-11,13-14,17,24,30H,9,12,15-16,18-19H2,1-3H3
InChIKeyZYGRMKZTCFZOBM-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.77
Rot. Bonds9

About 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol

3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol (PubChem CID 45175792) has the molecular formula C28H33NO5 and a molecular weight of 463.57 g/mol. Its IUPAC name is 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol.

Molecular Properties

Compound Name3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
PubChem CID45175792
Molecular FormulaC28H33NO5
Molecular Weight463.57 g/mol
Exact Mass463.24
IUPAC Name3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
SMILESCOc1ccc(CN2CCOc3ccc(C(O)CCc4ccccc4)cc3C2)c(OC)c1OC
InChIInChI=1S/C28H33NO5/c1-31-26-14-11-22(27(32-2)28(26)33-3)18-29-15-16-34-25-13-10-21(17-23(25)19-29)24(30)12-9-20-7-5-4-6-8-20/h4-8,10-11,13-14,17,24,30H,9,12,15-16,18-19H2,1-3H3
InChIKeyZYGRMKZTCFZOBM-UHFFFAOYSA-N
XLogP4.77
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42436323
3-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45171845
(1S)-1-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26341425
(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26342789
3-phenyl-1-[4-(pyridin-4-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 126464804
1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
CID 45172905
1-[4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-phenylpropan-1-ol
CID 45196597
(1R)-1-[4-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
CID 42372815
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42348143
1-[4-[(2-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-3-methylbutan-1-ol
CID 45173873
(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42169197
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol?
The IUPAC name of 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol (CID 45175792) is 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol.
What is the SMILES notation for 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol?
The canonical SMILES for 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol is COc1ccc(CN2CCOc3ccc(C(O)CCc4ccccc4)cc3C2)c(OC)c1OC.
What is the InChIKey of 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol?
The InChIKey is ZYGRMKZTCFZOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO5/c1-31-26-14-11-22(27(32-2)28(26)33-3)18-29-15-16-34-25-13-10-21(17-23(25)19-29)24(30)12-9-20-7-5-4-6-8-20/h4-8,10-11,13-14,17,24,30H,9,12,15-16,18-19H2,1-3H3.
What are the key properties of 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol?
3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol has a molecular weight of 463.57 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol is sourced from PubChem (CID 45175792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).