[7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone

C25H27NO5S — CID 142764559

IUPAC[7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
SMILESCOc1cccc(CCOCc2ccc3c(c2)CN(C(=O)c2cccs2)CCO3)c1OC
InChIInChI=1S/C25H27NO5S/c1-28-22-6-3-5-19(24(22)29-2)10-12-30-17-18-8-9-21-20(15-18)16-26(11-13-31-21)25(27)23-7-4-14-32-23/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyPPPKRSMYMYKREL-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.56
Rot. Bonds8

About [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone

[7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone (PubChem CID 142764559) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
PubChem CID142764559
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Name[7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
SMILESCOc1cccc(CCOCc2ccc3c(c2)CN(C(=O)c2cccs2)CCO3)c1OC
InChIInChI=1S/C25H27NO5S/c1-28-22-6-3-5-19(24(22)29-2)10-12-30-17-18-8-9-21-20(15-18)16-26(11-13-31-21)25(27)23-7-4-14-32-23/h3-9,14-15H,10-13,16-17H2,1-2H3
InChIKeyPPPKRSMYMYKREL-UHFFFAOYSA-N
XLogP4.56
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[7-[(2-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone
CID 46394330
2-[(2,3-dimethoxyphenyl)methyl-methylamino]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8709155
7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46394375
1-[7-(methoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 90383727
N-(3,4-dimethoxyphenyl)-7-[(4-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837601
7-[(2-fluorophenyl)methoxymethyl]-N-(2-methoxy-5-methylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837765
methyl 3-[[7-[(3-fluorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]amino]thiophene-2-carboxylate
CID 144692531
2-(4-methoxyphenoxy)-1-[7-(phenylmethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 50837905
[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(4-methoxyphenyl)methanone
CID 144692530
1-[[4-[(2,3-dimethoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]methyl]-N,N-diethylpiperidine-3-carboxamide
CID 45182805
N-(2,4-dimethoxyphenyl)-7-[(4-methylphenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837948
3-[4-(3-fluoro-4-methoxybenzoyl)-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
CID 91910067

Frequently Asked Questions

What is the IUPAC name of [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The IUPAC name of [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone (CID 142764559) is [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone is COc1cccc(CCOCc2ccc3c(c2)CN(C(=O)c2cccs2)CCO3)c1OC.
What is the InChIKey of [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
The InChIKey is PPPKRSMYMYKREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-28-22-6-3-5-19(24(22)29-2)10-12-30-17-18-8-9-21-20(15-18)16-26(11-13-31-21)25(27)23-7-4-14-32-23/h3-9,14-15H,10-13,16-17H2,1-2H3.
What are the key properties of [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone?
[7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone has a molecular weight of 453.56 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[2-(2,3-dimethoxyphenyl)ethoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 142764559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).