4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol

C23H25NO4S — CID 26348892

IUPAC4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESCOc1ccc(O)c(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c1
InChIInChI=1S/C23H25NO4S/c1-15-4-7-22(29-15)16-10-18-14-24(8-9-28-23(18)21(12-16)27-3)13-17-11-19(26-2)5-6-20(17)25/h4-7,10-12,25H,8-9,13-14H2,1-3H3
InChIKeyZSPHNLJJEDTMQW-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.84
Rot. Bonds5

About 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol

4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (PubChem CID 26348892) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
PubChem CID26348892
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Name4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
SMILESCOc1ccc(O)c(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c1
InChIInChI=1S/C23H25NO4S/c1-15-4-7-22(29-15)16-10-18-14-24(8-9-28-23(18)21(12-16)27-3)13-17-11-19(26-2)5-6-20(17)25/h4-7,10-12,25H,8-9,13-14H2,1-3H3
InChIKeyZSPHNLJJEDTMQW-UHFFFAOYSA-N
XLogP4.84
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[[9-methoxy-7-(4-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26346334
1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-2-ol
CID 56709027
9-methoxy-4-[(1-methylpyrazol-4-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 56745175
2-[[7-(1,3-benzothiazol-2-yl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]-5-methoxyphenol
CID 118757703
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56738140
1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 56713930
4-[(2,5-dimethoxyphenyl)methyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42168792
2-(3,5-dimethylpyrazol-1-yl)-1-[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 42368486
4-[(2,4-dimethoxyphenyl)methyl]-9-methoxy-7-quinolin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436717
2-(2,5-dimethoxyphenyl)-1-[7-(5-methylthiophen-2-yl)-9-(oxan-2-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 45226662
4-[(4-chlorophenyl)methyl]-9-methoxy-7-(4-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 26358741

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The IUPAC name of 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol (CID 26348892) is 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The canonical SMILES for 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is COc1ccc(O)c(CN2CCOc3c(cc(-c4ccc(C)s4)cc3OC)C2)c1.
What is the InChIKey of 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
The InChIKey is ZSPHNLJJEDTMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-15-4-7-22(29-15)16-10-18-14-24(8-9-28-23(18)21(12-16)27-3)13-17-11-19(26-2)5-6-20(17)25/h4-7,10-12,25H,8-9,13-14H2,1-3H3.
What are the key properties of 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol?
4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol has a molecular weight of 411.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol is sourced from PubChem (CID 26348892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).