1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine

C19H21BrFN3 — CID 134477386

IUPAC1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCc1c(N)ccc2c1CCN(CC1(F)CC1)C2c1ccc(Br)cn1
InChIInChI=1S/C19H21BrFN3/c1-12-14-6-9-24(11-19(21)7-8-19)18(15(14)3-4-16(12)22)17-5-2-13(20)10-23-17/h2-5,10,18H,6-9,11,22H2,1H3
InChIKeyGMKNYGXOSBPNON-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.18
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine

1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 134477386) has the molecular formula C19H21BrFN3 and a molecular weight of 390.30 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID134477386
Molecular FormulaC19H21BrFN3
Molecular Weight390.30 g/mol
Exact Mass389.09
IUPAC Name1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCc1c(N)ccc2c1CCN(CC1(F)CC1)C2c1ccc(Br)cn1
InChIInChI=1S/C19H21BrFN3/c1-12-14-6-9-24(11-19(21)7-8-19)18(15(14)3-4-16(12)22)17-5-2-13(20)10-23-17/h2-5,10,18H,6-9,11,22H2,1H3
InChIKeyGMKNYGXOSBPNON-UHFFFAOYSA-N
XLogP4.18
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine (CID 134477386) is 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine is Cc1c(N)ccc2c1CCN(CC1(F)CC1)C2c1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is GMKNYGXOSBPNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrFN3/c1-12-14-6-9-24(11-19(21)7-8-19)18(15(14)3-4-16(12)22)17-5-2-13(20)10-23-17/h2-5,10,18H,6-9,11,22H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine?
1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 390.30 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-2-[(1-fluorocyclopropyl)methyl]-5-methyl-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 134477386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).