1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine

C18H21FN2O3S — CID 110224011

IUPAC1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2O1
InChIInChI=1S/C18H21FN2O3S/c1-20(2)12-16-13-21(11-14-5-3-4-6-18(14)24-16)25(22,23)17-9-7-15(19)8-10-17/h3-10,16H,11-13H2,1-2H3
InChIKeyDHHCPHUBMTXNSN-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.34
Rot. Bonds4

About 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine

1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine (PubChem CID 110224011) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine
PubChem CID110224011
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2O1
InChIInChI=1S/C18H21FN2O3S/c1-20(2)12-16-13-21(11-14-5-3-4-6-18(14)24-16)25(22,23)17-9-7-15(19)8-10-17/h3-10,16H,11-13H2,1-2H3
InChIKeyDHHCPHUBMTXNSN-UHFFFAOYSA-N
XLogP2.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine (CID 110224011) is 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine is CN(C)CC1CN(S(=O)(=O)c2ccc(F)cc2)Cc2ccccc2O1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine?
The InChIKey is DHHCPHUBMTXNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-20(2)12-16-13-21(11-14-5-3-4-6-18(14)24-16)25(22,23)17-9-7-15(19)8-10-17/h3-10,16H,11-13H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine?
1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine has a molecular weight of 364.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-2-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 110224011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).