N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

C27H28F2N4 — CID 121453141

IUPACN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIInChI=1S/C27H28F2N4/c1-3-33(4-2)15-7-14-30-27-22-17-20-8-5-6-9-21(20)18-25(22)31-26(32-27)13-11-19-10-12-23(28)24(29)16-19/h5-6,8-13,16-18H,3-4,7,14-15H2,1-2H3,(H,30,31,32)/b13-11+
InChIKeyFDPFACNQHUGBJG-ACCUITESSA-N
MW446.55 g/mol
LogP6.38
Rot. Bonds9

About N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine

N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (PubChem CID 121453141) has the molecular formula C27H28F2N4 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
PubChem CID121453141
Molecular FormulaC27H28F2N4
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12
InChIInChI=1S/C27H28F2N4/c1-3-33(4-2)15-7-14-30-27-22-17-20-8-5-6-9-21(20)18-25(22)31-26(32-27)13-11-19-10-12-23(28)24(29)16-19/h5-6,8-13,16-18H,3-4,7,14-15H2,1-2H3,(H,30,31,32)/b13-11+
InChIKeyFDPFACNQHUGBJG-ACCUITESSA-N
XLogP6.38
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine (CID 121453141) is N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2cc3ccccc3cc12.
What is the InChIKey of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
The InChIKey is FDPFACNQHUGBJG-ACCUITESSA-N. The full InChI is InChI=1S/C27H28F2N4/c1-3-33(4-2)15-7-14-30-27-22-17-20-8-5-6-9-21(20)18-25(22)31-26(32-27)13-11-19-10-12-23(28)24(29)16-19/h5-6,8-13,16-18H,3-4,7,14-15H2,1-2H3,(H,30,31,32)/b13-11+.
What are the key properties of N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine?
N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine has a molecular weight of 446.55 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]benzo[g]quinazolin-4-yl]-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 121453141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).