7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde

C31H44F2N4O3 — CID 145451576

IUPAC7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde
SMILESCC(F)(F)COc1ccc2c(n1)CCN(CCC1CCCCC1)CC2.CN.CN1Cc2c(C=O)cccc2C1=O
InChIInChI=1S/C20H30F2N2O.C10H9NO2.CH5N/c1-20(21,22)15-25-19-8-7-17-10-13-24(14-11-18(17)23-19)12-9-16-5-3-2-4-6-16;1-11-5-9-7(6-12)3-2-4-8(9)10(11)13;1-2/h7-8,16H,2-6,9-15H2,1H3;2-4,6H,5H2,1H3;2H2,1H3
InChIKeyBLAHFKGZTQOTSU-UHFFFAOYSA-N
MW558.71 g/mol
LogP5.15
Rot. Bonds7

About 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde

7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde (PubChem CID 145451576) has the molecular formula C31H44F2N4O3 and a molecular weight of 558.71 g/mol. Its IUPAC name is 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde.

Molecular Properties

Compound Name7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde
PubChem CID145451576
Molecular FormulaC31H44F2N4O3
Molecular Weight558.71 g/mol
Exact Mass558.34
IUPAC Name7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde
SMILESCC(F)(F)COc1ccc2c(n1)CCN(CCC1CCCCC1)CC2.CN.CN1Cc2c(C=O)cccc2C1=O
InChIInChI=1S/C20H30F2N2O.C10H9NO2.CH5N/c1-20(21,22)15-25-19-8-7-17-10-13-24(14-11-18(17)23-19)12-9-16-5-3-2-4-6-16;1-11-5-9-7(6-12)3-2-4-8(9)10(11)13;1-2/h7-8,16H,2-6,9-15H2,1H3;2-4,6H,5H2,1H3;2H2,1H3
InChIKeyBLAHFKGZTQOTSU-UHFFFAOYSA-N
XLogP5.15
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde?
The IUPAC name of 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde (CID 145451576) is 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde.
What is the SMILES notation for 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde?
The canonical SMILES for 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde is CC(F)(F)COc1ccc2c(n1)CCN(CCC1CCCCC1)CC2.CN.CN1Cc2c(C=O)cccc2C1=O.
What is the InChIKey of 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde?
The InChIKey is BLAHFKGZTQOTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2O.C10H9NO2.CH5N/c1-20(21,22)15-25-19-8-7-17-10-13-24(14-11-18(17)23-19)12-9-16-5-3-2-4-6-16;1-11-5-9-7(6-12)3-2-4-8(9)10(11)13;1-2/h7-8,16H,2-6,9-15H2,1H3;2-4,6H,5H2,1H3;2H2,1H3.
What are the key properties of 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde?
7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde has a molecular weight of 558.71 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclohexylethyl)-2-(2,2-difluoropropoxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine;methanamine;2-methyl-1-oxo-3H-isoindole-4-carbaldehyde is sourced from PubChem (CID 145451576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).