fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H31FN2O3 — CID 155741945

IUPACfluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)CN(C)CC(=CO)OC(=O)N1CCc2ccccc2C1.Fc1ccccc1
InChIInChI=1S/C18H26N2O3.C6H5F/c1-14(2)10-19(3)12-17(13-21)23-18(22)20-9-8-15-6-4-5-7-16(15)11-20;7-6-4-2-1-3-5-6/h4-7,13-14,21H,8-12H2,1-3H3;1-5H
InChIKeyLWTNJAJQZBJNAD-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.99
Rot. Bonds5

About fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155741945) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namefluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155741945
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Namefluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)CN(C)CC(=CO)OC(=O)N1CCc2ccccc2C1.Fc1ccccc1
InChIInChI=1S/C18H26N2O3.C6H5F/c1-14(2)10-19(3)12-17(13-21)23-18(22)20-9-8-15-6-4-5-7-16(15)11-20;7-6-4-2-1-3-5-6/h4-7,13-14,21H,8-12H2,1-3H3;1-5H
InChIKeyLWTNJAJQZBJNAD-UHFFFAOYSA-N
XLogP4.99
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155741945) is fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)CN(C)CC(=CO)OC(=O)N1CCc2ccccc2C1.Fc1ccccc1.
What is the InChIKey of fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is LWTNJAJQZBJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.C6H5F/c1-14(2)10-19(3)12-17(13-21)23-18(22)20-9-8-15-6-4-5-7-16(15)11-20;7-6-4-2-1-3-5-6/h4-7,13-14,21H,8-12H2,1-3H3;1-5H.
What are the key properties of fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?
fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 414.52 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;[1-hydroxy-3-[methyl(2-methylpropyl)amino]prop-1-en-2-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155741945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).