[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone

C23H27FN2O3 — CID 170536969

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone
SMILESCOC[C@H]1CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCN1
InChIInChI=1S/C23H27FN2O3/c1-28-14-19-15-29-21(10-12-25-19)23(27)26-13-11-16-4-2-3-5-20(16)22(26)17-6-8-18(24)9-7-17/h2-9,19,21-22,25H,10-15H2,1H3/t19-,21-,22-/m0/s1
InChIKeyIIOCUCJWIKJFDR-BVSLBCMMSA-N
MW398.48 g/mol
LogP2.69
Rot. Bonds4

About [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone (PubChem CID 170536969) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone
PubChem CID170536969
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone
SMILESCOC[C@H]1CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCN1
InChIInChI=1S/C23H27FN2O3/c1-28-14-19-15-29-21(10-12-25-19)23(27)26-13-11-16-4-2-3-5-20(16)22(26)17-6-8-18(24)9-7-17/h2-9,19,21-22,25H,10-15H2,1H3/t19-,21-,22-/m0/s1
InChIKeyIIOCUCJWIKJFDR-BVSLBCMMSA-N
XLogP2.69
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone
CID 170536958
[(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
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-5-methoxyoxan-2-yl]methanone
CID 167111257
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S,5S)-5-(2-methoxyethylamino)oxan-2-yl]methanone
CID 163401945
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-methylsulfanyloxan-2-yl]methanone
CID 163402439
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4E)-4-(methoxymethylidene)oxolan-2-yl]methanone
CID 170451560
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-phenylmethoxyoxan-2-yl]methanone
CID 163402125
[(4aR,7R,8aS)-1,4-dimethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b]pyrazin-7-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 170536888
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S,5R)-5-methoxy-4-(2-methoxyethylamino)oxan-2-yl]methanone
CID 167111374

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone (CID 170536969) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone is COC[C@H]1CO[C@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCN1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone?
The InChIKey is IIOCUCJWIKJFDR-BVSLBCMMSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-28-14-19-15-29-21(10-12-25-19)23(27)26-13-11-16-4-2-3-5-20(16)22(26)17-6-8-18(24)9-7-17/h2-9,19,21-22,25H,10-15H2,1H3/t19-,21-,22-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone has a molecular weight of 398.48 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone is sourced from PubChem (CID 170536969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).