(3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline

C16H22FNO3S — CID 97318395

IUPAC(3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@H]1Cc2ccc(F)cc2CN1S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C16H22FNO3S/c1-12-8-14-2-3-16(17)9-15(14)10-18(12)22(19,20)11-13-4-6-21-7-5-13/h2-3,9,12-13H,4-8,10-11H2,1H3/t12-/m0/s1
InChIKeyXOELPBKRBTWSRV-LBPRGKRZSA-N
MW327.42 g/mol
LogP2.33
Rot. Bonds3

About (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline

(3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 97318395) has the molecular formula C16H22FNO3S and a molecular weight of 327.42 g/mol. Its IUPAC name is (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline
PubChem CID97318395
Molecular FormulaC16H22FNO3S
Molecular Weight327.42 g/mol
Exact Mass327.13
IUPAC Name(3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@H]1Cc2ccc(F)cc2CN1S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C16H22FNO3S/c1-12-8-14-2-3-16(17)9-15(14)10-18(12)22(19,20)11-13-4-6-21-7-5-13/h2-3,9,12-13H,4-8,10-11H2,1H3/t12-/m0/s1
InChIKeyXOELPBKRBTWSRV-LBPRGKRZSA-N
XLogP2.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline (CID 97318395) is (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline is C[C@H]1Cc2ccc(F)cc2CN1S(=O)(=O)CC1CCOCC1.
What is the InChIKey of (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is XOELPBKRBTWSRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22FNO3S/c1-12-8-14-2-3-16(17)9-15(14)10-18(12)22(19,20)11-13-4-6-21-7-5-13/h2-3,9,12-13H,4-8,10-11H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline?
(3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.42 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-fluoro-3-methyl-2-(oxan-4-ylmethylsulfonyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 97318395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).