fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane

C23H30FNO2 — CID 163402354

IUPACfluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane
SMILESC[C@H]1CCCCO1.C[C@H]1c2ccccc2CCN1C=O.Fc1ccccc1
InChIInChI=1S/C11H13NO.C6H5F.C6H12O/c1-9-11-5-3-2-4-10(11)6-7-12(9)8-13;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6/h2-5,8-9H,6-7H2,1H3;1-5H;6H,2-5H2,1H3/t9-;;6-/m0.0/s1
InChIKeyAEAUAXPMELYFOX-IDHAWTNQSA-N
MW371.50 g/mol
LogP5.16
Rot. Bonds1

About fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane

fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane (PubChem CID 163402354) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane.

Molecular Properties

Compound Namefluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane
PubChem CID163402354
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Namefluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane
SMILESC[C@H]1CCCCO1.C[C@H]1c2ccccc2CCN1C=O.Fc1ccccc1
InChIInChI=1S/C11H13NO.C6H5F.C6H12O/c1-9-11-5-3-2-4-10(11)6-7-12(9)8-13;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6/h2-5,8-9H,6-7H2,1H3;1-5H;6H,2-5H2,1H3/t9-;;6-/m0.0/s1
InChIKeyAEAUAXPMELYFOX-IDHAWTNQSA-N
XLogP5.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane?
The IUPAC name of fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane (CID 163402354) is fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane.
What is the SMILES notation for fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane?
The canonical SMILES for fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane is C[C@H]1CCCCO1.C[C@H]1c2ccccc2CCN1C=O.Fc1ccccc1.
What is the InChIKey of fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane?
The InChIKey is AEAUAXPMELYFOX-IDHAWTNQSA-N. The full InChI is InChI=1S/C11H13NO.C6H5F.C6H12O/c1-9-11-5-3-2-4-10(11)6-7-12(9)8-13;7-6-4-2-1-3-5-6;1-6-4-2-3-5-7-6/h2-5,8-9H,6-7H2,1H3;1-5H;6H,2-5H2,1H3/t9-;;6-/m0.0/s1.
What are the key properties of fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane?
fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane has a molecular weight of 371.50 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane is sourced from PubChem (CID 163402354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).