(7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

C22H26F2N2O2 — CID 163402287

IUPAC(7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@@H]1OCCNCC1F.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FNO.C6H12FNO/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-5-6(7)4-8-2-3-9-5/h1-8,11,16H,9-10H2;5-6,8H,2-4H2,1H3/t16-;5-,6?/m00/s1
InChIKeyHQRUPQSQTCHGPY-SCDKVLGMSA-N
MW388.46 g/mol
LogP3.26
Rot. Bonds2

About (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde

(7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (PubChem CID 163402287) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.

Molecular Properties

Compound Name(7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
PubChem CID163402287
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name(7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
SMILESC[C@@H]1OCCNCC1F.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H14FNO.C6H12FNO/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-5-6(7)4-8-2-3-9-5/h1-8,11,16H,9-10H2;5-6,8H,2-4H2,1H3/t16-;5-,6?/m00/s1
InChIKeyHQRUPQSQTCHGPY-SCDKVLGMSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(6R,7S)-6-fluoro-1,4-oxazepan-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170451542
(2S)-5-ethoxy-2-methyloxane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde
CID 163402309
(1S)-1-(4-fluorophenyl)-2-[(3S,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 175775421
(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;[2-[(3R,6S)-6-methyloxan-3-yl]sulfanylethylamino] thiohypoiodite
CID 163402146
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-1,4-oxazepan-2-yl]methanone
CID 167111408
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-[(6S)-1,4-oxazepan-6-yl]ethanone
CID 167581445
(1S)-1-(4-fluorophenyl)-N-[(6R)-1,4-oxazepan-6-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155391221
fluorobenzene;(1S)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;(2S)-2-methyloxane
CID 163402354
(1S)-1-(4-fluorophenyl)-N-[(3R,4S)-4-fluoropyrrolidin-3-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 155397299
[(3S,4S)-4-fluoropyrrolidin-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155397374
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3R,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170537108
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
CID 170536904

Frequently Asked Questions

What is the IUPAC name of (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The IUPAC name of (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde (CID 163402287) is (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde.
What is the SMILES notation for (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The canonical SMILES for (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is C[C@@H]1OCCNCC1F.O=CN1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
The InChIKey is HQRUPQSQTCHGPY-SCDKVLGMSA-N. The full InChI is InChI=1S/C16H14FNO.C6H12FNO/c17-14-7-5-13(6-8-14)16-15-4-2-1-3-12(15)9-10-18(16)11-19;1-5-6(7)4-8-2-3-9-5/h1-8,11,16H,9-10H2;5-6,8H,2-4H2,1H3/t16-;5-,6?/m00/s1.
What are the key properties of (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde?
(7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde has a molecular weight of 388.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-fluoro-7-methyl-1,4-oxazepane;(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbaldehyde is sourced from PubChem (CID 163402287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).