[(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

C21H21FN6O — CID 23647139

IUPAC[(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2CN1)N1CC[C@H](F)C1
InChIInChI=1S/C21H21FN6O/c22-18-6-7-28(12-18)21(29)19-10-15-5-4-14(9-17(15)11-23-19)13-2-1-3-16(8-13)20-24-26-27-25-20/h1-5,8-9,18-19,23H,6-7,10-12H2,(H,24,25,26,27)/t18-,19-/m0/s1
InChIKeyXBWNUNHLYKHRFT-OALUTQOASA-N
MW392.44 g/mol
LogP2.12
Rot. Bonds3

About [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone

[(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (PubChem CID 23647139) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
PubChem CID23647139
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name[(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
SMILESO=C([C@@H]1Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2CN1)N1CC[C@H](F)C1
InChIInChI=1S/C21H21FN6O/c22-18-6-7-28(12-18)21(29)19-10-15-5-4-14(9-17(15)11-23-19)13-2-1-3-16(8-13)20-24-26-27-25-20/h1-5,8-9,18-19,23H,6-7,10-12H2,(H,24,25,26,27)/t18-,19-/m0/s1
InChIKeyXBWNUNHLYKHRFT-OALUTQOASA-N
XLogP2.12
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-1-one (12)
CID 23645673
SR-49498
CID 68617604
(1S,2S)-1-(dimethylcarbamoyl)-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxo-1-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}propan-2-aminium; 2,2,2-trifluoroacetate
CID 91895785
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895846
3-amino-3-methyl-N-[(2R)-1-oxo-4-phenyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butan-2-yl]butanamide
CID 9936180
(2S,3S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[3-(2H-tetrazol-5-yl)phenyl]phenyl]butan-1-one;2,2,2-trifluoroacetic acid
CID 49797060
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-N-methyl-4-phenyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 9983867
(5S)-5-(2-phenylethyl)-3-(3-piperidin-1-ylpropyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidine-2,4-dione
CID 44338246
2-butyl-5,5-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazolidin-4-one
CID 164616479
(2R)-2-[(2-amino-2-methylpropanoyl)amino]-4-phenyl-N-propan-2-yl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]butanamide
CID 22883351
4-amino-4-methyl-N-[(2R)-1-[methyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-1-oxo-4-phenylbutan-2-yl]pentanamide
CID 44339101
Pentanoic acid ((S)-1-carbamoyl-2-methyl-propyl)-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-amide
CID 44341922

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The IUPAC name of [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone (CID 23647139) is [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The canonical SMILES for [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is O=C([C@@H]1Cc2ccc(-c3cccc(-c4nn[nH]n4)c3)cc2CN1)N1CC[C@H](F)C1.
What is the InChIKey of [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
The InChIKey is XBWNUNHLYKHRFT-OALUTQOASA-N. The full InChI is InChI=1S/C21H21FN6O/c22-18-6-7-28(12-18)21(29)19-10-15-5-4-14(9-17(15)11-23-19)13-2-1-3-16(8-13)20-24-26-27-25-20/h1-5,8-9,18-19,23H,6-7,10-12H2,(H,24,25,26,27)/t18-,19-/m0/s1.
What are the key properties of [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone?
[(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone has a molecular weight of 392.44 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-fluoropyrrolidin-1-yl]-[(3S)-7-[3-(2H-tetrazol-5-yl)phenyl]-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone is sourced from PubChem (CID 23647139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).