(3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

C27H29FN2O2 — CID 11690574

IUPAC(3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1Cc2ccccc2CC1COCc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C27H29FN2O2/c28-26-13-7-6-11-22(26)14-24(29)16-27(31)30-17-23-12-5-4-10-21(23)15-25(30)19-32-18-20-8-2-1-3-9-20/h1-13,24-25H,14-19,29H2/t24-,25?/m1/s1
InChIKeyMJHUXIALQWYXRO-IKOFQBKESA-N
MW432.54 g/mol
LogP4.26
Rot. Bonds8

About (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one

(3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (PubChem CID 11690574) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
PubChem CID11690574
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC Name(3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
SMILESN[C@@H](CC(=O)N1Cc2ccccc2CC1COCc1ccccc1)Cc1ccccc1F
InChIInChI=1S/C27H29FN2O2/c28-26-13-7-6-11-22(26)14-24(29)16-27(31)30-17-23-12-5-4-10-21(23)15-25(30)19-32-18-20-8-2-1-3-9-20/h1-13,24-25H,14-19,29H2/t24-,25?/m1/s1
InChIKeyMJHUXIALQWYXRO-IKOFQBKESA-N
XLogP4.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The IUPAC name of (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one (CID 11690574) is (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one.
What is the SMILES notation for (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The canonical SMILES for (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is N[C@@H](CC(=O)N1Cc2ccccc2CC1COCc1ccccc1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
The InChIKey is MJHUXIALQWYXRO-IKOFQBKESA-N. The full InChI is InChI=1S/C27H29FN2O2/c28-26-13-7-6-11-22(26)14-24(29)16-27(31)30-17-23-12-5-4-10-21(23)15-25(30)19-32-18-20-8-2-1-3-9-20/h1-13,24-25H,14-19,29H2/t24-,25?/m1/s1.
What are the key properties of (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one?
(3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one has a molecular weight of 432.54 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(2-fluorophenyl)-1-[3-(phenylmethoxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one is sourced from PubChem (CID 11690574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).