9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine

C21H28N2O2S — CID 95204663

IUPAC9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccs2)cc2c1OCCN(CC[C@@H]1CCCN1C)C2
InChIInChI=1S/C21H28N2O2S/c1-22-8-3-5-18(22)7-9-23-10-11-25-21-17(15-23)13-16(14-19(21)24-2)20-6-4-12-26-20/h4,6,12-14,18H,3,5,7-11,15H2,1-2H3/t18-/m0/s1
InChIKeyPAKAFSDOOTZWIZ-SFHVURJKSA-N
MW372.53 g/mol
LogP4.10
Rot. Bonds5

About 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine

9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 95204663) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID95204663
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCOc1cc(-c2cccs2)cc2c1OCCN(CC[C@@H]1CCCN1C)C2
InChIInChI=1S/C21H28N2O2S/c1-22-8-3-5-18(22)7-9-23-10-11-25-21-17(15-23)13-16(14-19(21)24-2)20-6-4-12-26-20/h4,6,12-14,18H,3,5,7-11,15H2,1-2H3/t18-/m0/s1
InChIKeyPAKAFSDOOTZWIZ-SFHVURJKSA-N
XLogP4.10
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 42441523
4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95205840
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 138021364
9-methoxy-7-(4-methylphenyl)-4-[(3-methylthiophen-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 26322464
[1-(2-aminoethyl)triazol-4-yl]-(9-methoxy-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 56711000
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
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200315
9-methoxy-7-(3-methoxyphenyl)-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42436333
7-(1-benzothiophen-2-yl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180263
4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26348892
7-(2,6-dimethoxyphenyl)-9-methoxy-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 42365521

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine (CID 95204663) is 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine is COc1cc(-c2cccs2)cc2c1OCCN(CC[C@@H]1CCCN1C)C2.
What is the InChIKey of 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is PAKAFSDOOTZWIZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-22-8-3-5-18(22)7-9-23-10-11-25-21-17(15-23)13-16(14-19(21)24-2)20-6-4-12-26-20/h4,6,12-14,18H,3,5,7-11,15H2,1-2H3/t18-/m0/s1.
What are the key properties of 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine?
9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 372.53 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 95204663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).