[4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone

C22H27N3O5S — CID 93491061

IUPAC[4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)CC1
InChIInChI=1S/C22H27N3O5S/c1-29-19-9-5-3-7-17(19)23-13-15-24(16-14-23)22(26)21-11-12-25(31(2,27)28)18-8-4-6-10-20(18)30-21/h3-10,21H,11-16H2,1-2H3/t21-/m1/s1
InChIKeyNNZGXRAQOHZRBM-OAQYLSRUSA-N
MW445.54 g/mol
LogP1.96
Rot. Bonds4

About [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone

[4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone (PubChem CID 93491061) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone.

Molecular Properties

Compound Name[4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone
PubChem CID93491061
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone
SMILESCOc1ccccc1N1CCN(C(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)CC1
InChIInChI=1S/C22H27N3O5S/c1-29-19-9-5-3-7-17(19)23-13-15-24(16-14-23)22(26)21-11-12-25(31(2,27)28)18-8-4-6-10-20(18)30-21/h3-10,21H,11-16H2,1-2H3/t21-/m1/s1
InChIKeyNNZGXRAQOHZRBM-OAQYLSRUSA-N
XLogP1.96
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43922385
[4-(3-chlorophenyl)piperazin-1-yl]-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924149
(4-benzhydrylpiperazin-1-yl)-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl)methanone
CID 43924391
(2R)-N-(3,4-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490889
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
(2R)-N-(2,5-dimethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490845
ethyl 4-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)piperazine-1-carboxylate
CID 43920615
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 120796726
(2S)-5-methylsulfonyl-N-phenyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490298
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
(2R)-N-[(4-methoxyphenyl)methyl]-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93491298
(2R)-N-(2-ethoxyphenyl)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490689

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone?
The IUPAC name of [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone (CID 93491061) is [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone.
What is the SMILES notation for [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone?
The canonical SMILES for [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone is COc1ccccc1N1CCN(C(=O)[C@H]2CCN(S(C)(=O)=O)c3ccccc3O2)CC1.
What is the InChIKey of [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone?
The InChIKey is NNZGXRAQOHZRBM-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-29-19-9-5-3-7-17(19)23-13-15-24(16-14-23)22(26)21-11-12-25(31(2,27)28)18-8-4-6-10-20(18)30-21/h3-10,21H,11-16H2,1-2H3/t21-/m1/s1.
What are the key properties of [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone?
[4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone has a molecular weight of 445.54 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxyphenyl)piperazin-1-yl]-[(2R)-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepin-2-yl]methanone is sourced from PubChem (CID 93491061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).