6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

C16H15BrFNO3S — CID 154873244

IUPAC6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(F)Oc1ccc(CN2CCc3cc(Br)ccc3C2)cc1
InChIInChI=1S/C16H15BrFNO3S/c17-15-4-3-14-11-19(8-7-13(14)9-15)10-12-1-5-16(6-2-12)22-23(18,20)21/h1-6,9H,7-8,10-11H2
InChIKeyNMAKIARDMIJLJL-UHFFFAOYSA-N
MW400.27 g/mol
LogP3.60
Rot. Bonds4

About 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline

6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 154873244) has the molecular formula C16H15BrFNO3S and a molecular weight of 400.27 g/mol. Its IUPAC name is 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID154873244
Molecular FormulaC16H15BrFNO3S
Molecular Weight400.27 g/mol
Exact Mass398.99
IUPAC Name6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESO=S(=O)(F)Oc1ccc(CN2CCc3cc(Br)ccc3C2)cc1
InChIInChI=1S/C16H15BrFNO3S/c17-15-4-3-14-11-19(8-7-13(14)9-15)10-12-1-5-16(6-2-12)22-23(18,20)21/h1-6,9H,7-8,10-11H2
InChIKeyNMAKIARDMIJLJL-UHFFFAOYSA-N
XLogP3.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline
CID 154873216
3-[(4-fluorosulfonyloxyphenyl)methyl]-7-hydroxy-5-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 167760604
6-[(4-bromophenyl)methyl]-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
CID 73212264
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 118922461
6-bromo-2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinoline
CID 84738511
2-(1-benzylpiperidin-4-yl)-6-bromo-3,4-dihydro-1H-isoquinoline
CID 170561008
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline
CID 15519082
1-[(4-fluorosulfonyloxyphenyl)methyl]-4-(2-hydroxybenzoyl)piperazine
CID 154873219
2-[(4-bromophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine
CID 63457850
2-benzyl-6-ethyl-3,4-dihydro-1H-isoquinoline;ethane
CID 145118805
4-[2-[4-[(4-fluorosulfonyloxyphenyl)methyl]piperazin-1-yl]ethyl]-1,4-oxazepane
CID 167982941

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 154873244) is 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is O=S(=O)(F)Oc1ccc(CN2CCc3cc(Br)ccc3C2)cc1.
What is the InChIKey of 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is NMAKIARDMIJLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO3S/c17-15-4-3-14-11-19(8-7-13(14)9-15)10-12-1-5-16(6-2-12)22-23(18,20)21/h1-6,9H,7-8,10-11H2.
What are the key properties of 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline?
6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 400.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(4-fluorosulfonyloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 154873244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).