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

C27H31NO5 — CID 42436323

IUPAC(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
SMILESCOc1ccc(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC
InChIInChI=1S/C27H31NO5/c1-30-25-12-10-21(26(31-2)27(25)32-3)17-28-13-14-33-24-11-9-20(16-22(24)18-28)23(29)15-19-7-5-4-6-8-19/h4-12,16,23,29H,13-15,17-18H2,1-3H3/t23-/m1/s1
InChIKeyYPWQQWXOCMNDLC-HSZRJFAPSA-N
MW449.55 g/mol
LogP4.38
Rot. Bonds8

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

(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol (PubChem CID 42436323) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol.

Molecular Properties

Compound Name(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
PubChem CID42436323
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
SMILESCOc1ccc(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC
InChIInChI=1S/C27H31NO5/c1-30-25-12-10-21(26(31-2)27(25)32-3)17-28-13-14-33-24-11-9-20(16-22(24)18-28)23(29)15-19-7-5-4-6-8-19/h4-12,16,23,29H,13-15,17-18H2,1-3H3/t23-/m1/s1
InChIKeyYPWQQWXOCMNDLC-HSZRJFAPSA-N
XLogP4.38
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[4-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26341425
3-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45175792
(1S)-1-[4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 26342789
3-phenyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propan-1-ol
CID 45171845
1-[4-[(4-methoxy-2,3-dimethylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-methylpropan-1-ol
CID 45172905
(1S)-1-[4-[(3,5-difluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42348143
3-[[7-[(1S)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167023
3-[[7-[(1R)-1-hydroxy-2-phenylethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 42167027
(1R)-2-phenyl-1-[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42169197
(1R)-2-phenyl-1-[4-(pyridin-2-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol
CID 42166084
4-[3-[7-(1-hydroxy-2-phenylethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]prop-1-enyl]-2-methoxyphenol
CID 74844676
(1R)-1-[4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]-2-phenylethanol
CID 42483481

Frequently Asked Questions

What is the IUPAC name of (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The IUPAC name of (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol (CID 42436323) is (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol.
What is the SMILES notation for (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The canonical SMILES for (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol is COc1ccc(CN2CCOc3ccc([C@H](O)Cc4ccccc4)cc3C2)c(OC)c1OC.
What is the InChIKey of (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
The InChIKey is YPWQQWXOCMNDLC-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31NO5/c1-30-25-12-10-21(26(31-2)27(25)32-3)17-28-13-14-33-24-11-9-20(16-22(24)18-28)23(29)15-19-7-5-4-6-8-19/h4-12,16,23,29H,13-15,17-18H2,1-3H3/t23-/m1/s1.
What are the key properties of (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol?
(1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol has a molecular weight of 449.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-phenyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]ethanol is sourced from PubChem (CID 42436323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).