6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine

C29H32FN3O — CID 123874035

IUPAC6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine
SMILESCC1=NCC(C/N=C2\CC(c3ccccc3)=NC3C2=CC(C2=CCCC(F)=C2)C=C3C(C)C)O1
InChIInChI=1S/C29H32FN3O/c1-18(2)25-13-22(21-10-7-11-23(30)12-21)14-26-28(32-17-24-16-31-19(3)34-24)15-27(33-29(25)26)20-8-5-4-6-9-20/h4-6,8-10,12-14,18,22,24,29H,7,11,15-17H2,1-3H3/b32-28+
InChIKeyRBTKTUVORDLTQF-VEWQFJOQSA-N
MW457.59 g/mol
LogP6.22
Rot. Bonds5

About 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine

6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine (PubChem CID 123874035) has the molecular formula C29H32FN3O and a molecular weight of 457.59 g/mol. Its IUPAC name is 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine.

Molecular Properties

Compound Name6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine
PubChem CID123874035
Molecular FormulaC29H32FN3O
Molecular Weight457.59 g/mol
Exact Mass457.25
IUPAC Name6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine
SMILESCC1=NCC(C/N=C2\CC(c3ccccc3)=NC3C2=CC(C2=CCCC(F)=C2)C=C3C(C)C)O1
InChIInChI=1S/C29H32FN3O/c1-18(2)25-13-22(21-10-7-11-23(30)12-21)14-26-28(32-17-24-16-31-19(3)34-24)15-27(33-29(25)26)20-8-5-4-6-9-20/h4-6,8-10,12-14,18,22,24,29H,7,11,15-17H2,1-3H3/b32-28+
InChIKeyRBTKTUVORDLTQF-VEWQFJOQSA-N
XLogP6.22
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine with MolForge

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Related Compounds

N-butyl-2-cyclohexa-1,3-dien-1-yl-6-(3-fluorophenyl)-8-methoxy-6,7,8,8a-tetrahydro-3H-quinolin-4-imine
CID 123927495
N-[4-(5-ethyl-3-methylcyclohexa-1,3-dien-1-yl)-6-pentoxy-2-propan-2-ylidenecyclohex-3-en-1-yl]-1-phenylethanimine
CID 123439532

Frequently Asked Questions

What is the IUPAC name of 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine?
The IUPAC name of 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine (CID 123874035) is 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine.
What is the SMILES notation for 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine?
The canonical SMILES for 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine is CC1=NCC(C/N=C2\CC(c3ccccc3)=NC3C2=CC(C2=CCCC(F)=C2)C=C3C(C)C)O1.
What is the InChIKey of 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine?
The InChIKey is RBTKTUVORDLTQF-VEWQFJOQSA-N. The full InChI is InChI=1S/C29H32FN3O/c1-18(2)25-13-22(21-10-7-11-23(30)12-21)14-26-28(32-17-24-16-31-19(3)34-24)15-27(33-29(25)26)20-8-5-4-6-9-20/h4-6,8-10,12-14,18,22,24,29H,7,11,15-17H2,1-3H3/b32-28+.
What are the key properties of 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine?
6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine has a molecular weight of 457.59 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluorocyclohexa-1,5-dien-1-yl)-N-[(2-methyl-4,5-dihydro-1,3-oxazol-5-yl)methyl]-2-phenyl-8-propan-2-yl-6,8a-dihydro-3H-quinolin-4-imine is sourced from PubChem (CID 123874035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).