4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

C21H28N2O2S — CID 95205840

IUPAC4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(CC[C@H]2CCCN2C)CCO3)s1
InChIInChI=1S/C21H28N2O2S/c1-15-5-6-20(26-15)16-12-17-14-23(9-7-18-4-3-8-22(18)2)10-11-25-21(17)19(24)13-16/h5-6,12-13,18,24H,3-4,7-11,14H2,1-2H3/t18-/m1/s1
InChIKeyPRXNQQQQHQMOQG-GOSISDBHSA-N
MW372.53 g/mol
LogP4.11
Rot. Bonds4

About 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol

4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (PubChem CID 95205840) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.

Molecular Properties

Compound Name4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
PubChem CID95205840
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
SMILESCc1ccc(-c2cc(O)c3c(c2)CN(CC[C@H]2CCCN2C)CCO3)s1
InChIInChI=1S/C21H28N2O2S/c1-15-5-6-20(26-15)16-12-17-14-23(9-7-18-4-3-8-22(18)2)10-11-25-21(17)19(24)13-16/h5-6,12-13,18,24H,3-4,7-11,14H2,1-2H3/t18-/m1/s1
InChIKeyPRXNQQQQHQMOQG-GOSISDBHSA-N
XLogP4.11
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol with MolForge

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Related Compounds

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
7-(5-methylthiophen-2-yl)-4-(piperidin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol;dihydrochloride
CID 154892009
7-(2-methylphenyl)-4-[[(2R)-1-methylpyrrolidin-2-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 95200315
9-methoxy-4-[2-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-thiophen-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 95204663
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-pyrrolidin-1-ylmethanone
CID 56742082
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 56718784
[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
CID 95219525
4-[2-(1-methylpyrrolidin-2-yl)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carboxylic acid
CID 138021364
methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
CID 95201616
4-methoxy-2-[[9-methoxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methyl]phenol
CID 26348892
4-(2-aminopyrimidin-4-yl)-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
CID 56708295
methyl (2R)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoate
CID 95227535

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The IUPAC name of 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol (CID 95205840) is 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol.
What is the SMILES notation for 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The canonical SMILES for 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is Cc1ccc(-c2cc(O)c3c(c2)CN(CC[C@H]2CCCN2C)CCO3)s1.
What is the InChIKey of 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
The InChIKey is PRXNQQQQHQMOQG-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-15-5-6-20(26-15)16-12-17-14-23(9-7-18-4-3-8-22(18)2)10-11-25-21(17)19(24)13-16/h5-6,12-13,18,24H,3-4,7-11,14H2,1-2H3/t18-/m1/s1.
What are the key properties of 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol?
4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol has a molecular weight of 372.53 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-9-ol is sourced from PubChem (CID 95205840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).