4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine

C32H42FN3 — CID 123459004

IUPAC4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine
SMILESCNC(C)CC/N=C1/C2=CC(C3=CC4C(F)C4C=C3)CC(C3CC3C)C2N=C(C2=CCC=CC2)C1C
InChIInChI=1S/C32H42FN3/c1-18-14-25(18)27-16-23(22-10-11-24-26(15-22)29(24)33)17-28-31(35-13-12-19(2)34-4)20(3)30(36-32(27)28)21-8-6-5-7-9-21/h5-6,9-11,15,17-20,23-27,29,32,34H,7-8,12-14,16H2,1-4H3/b35-31+
InChIKeyRXJPJIUETWQJCI-JSLDZMDGSA-N
MW487.71 g/mol
LogP6.46
Rot. Bonds7

About 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine

4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine (PubChem CID 123459004) has the molecular formula C32H42FN3 and a molecular weight of 487.71 g/mol. Its IUPAC name is 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine.

Molecular Properties

Compound Name4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine
PubChem CID123459004
Molecular FormulaC32H42FN3
Molecular Weight487.71 g/mol
Exact Mass487.34
IUPAC Name4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine
SMILESCNC(C)CC/N=C1/C2=CC(C3=CC4C(F)C4C=C3)CC(C3CC3C)C2N=C(C2=CCC=CC2)C1C
InChIInChI=1S/C32H42FN3/c1-18-14-25(18)27-16-23(22-10-11-24-26(15-22)29(24)33)17-28-31(35-13-12-19(2)34-4)20(3)30(36-32(27)28)21-8-6-5-7-9-21/h5-6,9-11,15,17-20,23-27,29,32,34H,7-8,12-14,16H2,1-4H3/b35-31+
InChIKeyRXJPJIUETWQJCI-JSLDZMDGSA-N
XLogP6.46
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.71
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine?
The IUPAC name of 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine (CID 123459004) is 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine.
What is the SMILES notation for 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine?
The canonical SMILES for 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine is CNC(C)CC/N=C1/C2=CC(C3=CC4C(F)C4C=C3)CC(C3CC3C)C2N=C(C2=CCC=CC2)C1C.
What is the InChIKey of 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine?
The InChIKey is RXJPJIUETWQJCI-JSLDZMDGSA-N. The full InChI is InChI=1S/C32H42FN3/c1-18-14-25(18)27-16-23(22-10-11-24-26(15-22)29(24)33)17-28-31(35-13-12-19(2)34-4)20(3)30(36-32(27)28)21-8-6-5-7-9-21/h5-6,9-11,15,17-20,23-27,29,32,34H,7-8,12-14,16H2,1-4H3/b35-31+.
What are the key properties of 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine?
4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine has a molecular weight of 487.71 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyclohexa-1,4-dien-1-yl-6-(7-fluoro-3-bicyclo[4.1.0]hepta-2,4-dienyl)-3-methyl-8-(2-methylcyclopropyl)-6,7,8,8a-tetrahydro-3H-quinolin-4-ylidene]amino]-N-methylbutan-2-amine is sourced from PubChem (CID 123459004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).