3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine

C18H20FNO4S — CID 167760604

IUPAC3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC1CN(Cc2ccc(OS(=O)(=O)F)cc2)CCc2ccc(O)cc21
InChIInChI=1S/C18H20FNO4S/c1-13-11-20(9-8-15-4-5-16(21)10-18(13)15)12-14-2-6-17(7-3-14)24-25(19,22)23/h2-7,10,13,21H,8-9,11-12H2,1H3
InChIKeyWCVNLZMEHVCTJN-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.15
Rot. Bonds4

About 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine

3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 167760604) has the molecular formula C18H20FNO4S and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID167760604
Molecular FormulaC18H20FNO4S
Molecular Weight365.43 g/mol
Exact Mass365.11
IUPAC Name3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCC1CN(Cc2ccc(OS(=O)(=O)F)cc2)CCc2ccc(O)cc21
InChIInChI=1S/C18H20FNO4S/c1-13-11-20(9-8-15-4-5-16(21)10-18(13)15)12-14-2-6-17(7-3-14)24-25(19,22)23/h2-7,10,13,21H,8-9,11-12H2,1H3
InChIKeyWCVNLZMEHVCTJN-UHFFFAOYSA-N
XLogP3.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine (CID 167760604) is 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine is CC1CN(Cc2ccc(OS(=O)(=O)F)cc2)CCc2ccc(O)cc21.
What is the InChIKey of 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is WCVNLZMEHVCTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S/c1-13-11-20(9-8-15-4-5-16(21)10-18(13)15)12-14-2-6-17(7-3-14)24-25(19,22)23/h2-7,10,13,21H,8-9,11-12H2,1H3.
What are the key properties of 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine?
3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 365.43 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 167760604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).