(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine

C20H23BrF2N4O — CID 146518471

IUPAC(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILES[H]/N=C/c1c(N)ccc2c1C[C@@H](C)N(CC(F)(F)COC)C2c1ccc(Br)cn1
InChIInChI=1S/C20H23BrF2N4O/c1-12-7-15-14(4-5-17(25)16(15)8-24)19(18-6-3-13(21)9-26-18)27(12)10-20(22,23)11-28-2/h3-6,8-9,12,19,24H,7,10-11,25H2,1-2H3/b24-8+/t12-,19?/m1/s1
InChIKeyWEUXZWZRQHHHMM-TXROMYMQSA-N
MW453.33 g/mol
LogP4.04
Rot. Bonds6

About (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine

(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 146518471) has the molecular formula C20H23BrF2N4O and a molecular weight of 453.33 g/mol. Its IUPAC name is (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID146518471
Molecular FormulaC20H23BrF2N4O
Molecular Weight453.33 g/mol
Exact Mass452.10
IUPAC Name(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILES[H]/N=C/c1c(N)ccc2c1C[C@@H](C)N(CC(F)(F)COC)C2c1ccc(Br)cn1
InChIInChI=1S/C20H23BrF2N4O/c1-12-7-15-14(4-5-17(25)16(15)8-24)19(18-6-3-13(21)9-26-18)27(12)10-20(22,23)11-28-2/h3-6,8-9,12,19,24H,7,10-11,25H2,1-2H3/b24-8+/t12-,19?/m1/s1
InChIKeyWEUXZWZRQHHHMM-TXROMYMQSA-N
XLogP4.04
TPSA75.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 146518471) is (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine is [H]/N=C/c1c(N)ccc2c1C[C@@H](C)N(CC(F)(F)COC)C2c1ccc(Br)cn1.
What is the InChIKey of (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is WEUXZWZRQHHHMM-TXROMYMQSA-N. The full InChI is InChI=1S/C20H23BrF2N4O/c1-12-7-15-14(4-5-17(25)16(15)8-24)19(18-6-3-13(21)9-26-18)27(12)10-20(22,23)11-28-2/h3-6,8-9,12,19,24H,7,10-11,25H2,1-2H3/b24-8+/t12-,19?/m1/s1.
What are the key properties of (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
(3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 453.33 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(5-bromo-2-pyridinyl)-2-(2,2-difluoro-3-methoxypropyl)-5-methanimidoyl-3-methyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 146518471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).