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

C22H25FN2O2 — CID 170536904

IUPAC[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
SMILESC[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCN1
InChIInChI=1S/C22H25FN2O2/c1-15-14-27-20(10-12-24-15)22(26)25-13-11-16-4-2-3-5-19(16)21(25)17-6-8-18(23)9-7-17/h2-9,15,20-21,24H,10-14H2,1H3/t15-,20+,21-/m0/s1
InChIKeyJLASJMUZNOWTAR-RVHYNSKXSA-N
MW368.45 g/mol
LogP3.07
Rot. Bonds2

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

[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone (PubChem CID 170536904) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
PubChem CID170536904
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Name[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone
SMILESC[C@H]1CO[C@@H](C(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)CCN1
InChIInChI=1S/C22H25FN2O2/c1-15-14-27-20(10-12-24-15)22(26)25-13-11-16-4-2-3-5-19(16)21(25)17-6-8-18(23)9-7-17/h2-9,15,20-21,24H,10-14H2,1H3/t15-,20+,21-/m0/s1
InChIKeyJLASJMUZNOWTAR-RVHYNSKXSA-N
XLogP3.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(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-(2-hydroxyethyl)-1,4-oxazepan-7-yl]methanone
CID 170536958
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7S)-3-(methoxymethyl)-1,4-oxazepan-7-yl]methanone
CID 170536969
[(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)-5-methoxyoxan-2-yl]methanone
CID 167111257
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-oxolan-2-yl]methanone
CID 163401937
[(3R,6S)-6-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxan-3-yl]carbamic acid
CID 170451480
[(1S,4S,6R)-3,7-dioxabicyclo[4.1.0]heptan-4-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 163401865
acetylene;[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R)-5-(propan-2-ylamino)oxan-2-yl]methanone
CID 163401998
[(2R,4S,5S)-2-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-5-methyloxan-4-yl]carbamic acid
CID 170451471
[(2R,4R,5R)-5-fluoro-4-hydroxyoxan-2-yl]-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 169221338
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone (CID 170536904) is [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone is C[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,7R)-3-methyl-1,4-oxazepan-7-yl]methanone?
The InChIKey is JLASJMUZNOWTAR-RVHYNSKXSA-N. The full InChI is InChI=1S/C22H25FN2O2/c1-15-14-27-20(10-12-24-15)22(26)25-13-11-16-4-2-3-5-19(16)21(25)17-6-8-18(23)9-7-17/h2-9,15,20-21,24H,10-14H2,1H3/t15-,20+,21-/m0/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone?
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone has a molecular weight of 368.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(3S,7R)-3-methyl-1,4-oxazepan-7-yl]methanone is sourced from PubChem (CID 170536904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).