4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine

C28H27ClFN5 — CID 165380759

IUPAC4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine
SMILES[H]/N=C/n1/c(=N/[H])nc(N2CCCc3ccc(-c4ccc(C(C)(C)C)cc4)cc32)c2cc(F)c(Cl)cc21
InChIInChI=1S/C28H27ClFN5/c1-28(2,3)20-10-8-17(9-11-20)19-7-6-18-5-4-12-34(24(18)13-19)26-21-14-23(30)22(29)15-25(21)35(16-31)27(32)33-26/h6-11,13-16,31-32H,4-5,12H2,1-3H3/b31-16+,32-27+
InChIKeyKTMVTHGQKQZALP-OBZVDRFWSA-N
MW488.01 g/mol
LogP6.81
Rot. Bonds3

About 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine

4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine (PubChem CID 165380759) has the molecular formula C28H27ClFN5 and a molecular weight of 488.01 g/mol. Its IUPAC name is 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine.

Molecular Properties

Compound Name4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine
PubChem CID165380759
Molecular FormulaC28H27ClFN5
Molecular Weight488.01 g/mol
Exact Mass487.19
IUPAC Name4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine
SMILES[H]/N=C/n1/c(=N/[H])nc(N2CCCc3ccc(-c4ccc(C(C)(C)C)cc4)cc32)c2cc(F)c(Cl)cc21
InChIInChI=1S/C28H27ClFN5/c1-28(2,3)20-10-8-17(9-11-20)19-7-6-18-5-4-12-34(24(18)13-19)26-21-14-23(30)22(29)15-25(21)35(16-31)27(32)33-26/h6-11,13-16,31-32H,4-5,12H2,1-3H3/b31-16+,32-27+
InChIKeyKTMVTHGQKQZALP-OBZVDRFWSA-N
XLogP6.81
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

US11845723, Example 574
CID 165380634
9-chloro-6-(4-ethylphenyl)-3,4,6,7-tetrahydro-2H-pyrimido[1,2-c]quinazoline
CID 6493353
N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-2-[2-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-amine
CID 142126587
N-[1-[4-chloro-2-(propylamino)phenyl]ethenyl]-1-methyl-2-[2-(trifluoromethyl)phenyl]-2H-quinazolin-4-amine
CID 142128203
2-Chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide
CID 143907452
N-[3-(4-tert-butylphenyl)phenyl]-6,7-difluoro-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 156557241
7-chloro-N-[3-[2-[1-(fluoromethyl)cyclopropyl]ethyl]phenyl]-2-imino-1-methanimidoyl-N-methylquinazolin-4-amine
CID 156557378
8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557705
8-chloro-7-fluoro-5-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)-1,2-dihydro-[1,2,4]triazolo[4,3-a]quinazoline
CID 156800658
7-chloro-N-[3-(4-cyclopropylphenyl)phenyl]-1-(2,2-difluoroethanimidoyl)-2-imino-N-methylquinazolin-4-amine
CID 156800700
8-chloro-N-[3-[4-(1,1-difluoroethyl)phenyl]phenyl]-N,3-dimethyl-3aH-[1,2,4]triazolo[4,3-a]quinazolin-5-amine
CID 156800802
7-chloro-6-fluoro-2-imino-1-methanimidoyl-N-methyl-N-phenylquinazolin-4-amine
CID 165380266

Frequently Asked Questions

What is the IUPAC name of 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine?
The IUPAC name of 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine (CID 165380759) is 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine.
What is the SMILES notation for 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine?
The canonical SMILES for 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine is [H]/N=C/n1/c(=N/[H])nc(N2CCCc3ccc(-c4ccc(C(C)(C)C)cc4)cc32)c2cc(F)c(Cl)cc21.
What is the InChIKey of 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine?
The InChIKey is KTMVTHGQKQZALP-OBZVDRFWSA-N. The full InChI is InChI=1S/C28H27ClFN5/c1-28(2,3)20-10-8-17(9-11-20)19-7-6-18-5-4-12-34(24(18)13-19)26-21-14-23(30)22(29)15-25(21)35(16-31)27(32)33-26/h6-11,13-16,31-32H,4-5,12H2,1-3H3/b31-16+,32-27+.
What are the key properties of 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine?
4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine has a molecular weight of 488.01 g/mol, XLogP of 6.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine is sourced from PubChem (CID 165380759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).