6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine

C24H33FN8 — CID 90930088

IUPAC6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine
SMILESCCC1CC(Nc2cc(C)[nH]n2)=NC(N2CCN(C)CC2)=N/C1=N\C(C)c1ccc(F)cc1
InChIInChI=1S/C24H33FN8/c1-5-18-15-21(27-22-14-16(2)30-31-22)28-24(33-12-10-32(4)11-13-33)29-23(18)26-17(3)19-6-8-20(25)9-7-19/h6-9,14,17-18H,5,10-13,15H2,1-4H3,(H2,26,27,28,29,30,31)
InChIKeyQGSYNGNAXGZNLB-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.86
Rot. Bonds4

About 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine

6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine (PubChem CID 90930088) has the molecular formula C24H33FN8 and a molecular weight of 452.58 g/mol. Its IUPAC name is 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine.

Molecular Properties

Compound Name6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine
PubChem CID90930088
Molecular FormulaC24H33FN8
Molecular Weight452.58 g/mol
Exact Mass452.28
IUPAC Name6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine
SMILESCCC1CC(Nc2cc(C)[nH]n2)=NC(N2CCN(C)CC2)=N/C1=N\C(C)c1ccc(F)cc1
InChIInChI=1S/C24H33FN8/c1-5-18-15-21(27-22-14-16(2)30-31-22)28-24(33-12-10-32(4)11-13-33)29-23(18)26-17(3)19-6-8-20(25)9-7-19/h6-9,14,17-18H,5,10-13,15H2,1-4H3,(H2,26,27,28,29,30,31)
InChIKeyQGSYNGNAXGZNLB-UHFFFAOYSA-N
XLogP3.86
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine?
The IUPAC name of 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine (CID 90930088) is 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine.
What is the SMILES notation for 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine?
The canonical SMILES for 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine is CCC1CC(Nc2cc(C)[nH]n2)=NC(N2CCN(C)CC2)=N/C1=N\C(C)c1ccc(F)cc1.
What is the InChIKey of 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine?
The InChIKey is QGSYNGNAXGZNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN8/c1-5-18-15-21(27-22-14-16(2)30-31-22)28-24(33-12-10-32(4)11-13-33)29-23(18)26-17(3)19-6-8-20(25)9-7-19/h6-9,14,17-18H,5,10-13,15H2,1-4H3,(H2,26,27,28,29,30,31).
What are the key properties of 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine?
6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine has a molecular weight of 452.58 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-7-[1-(4-fluorophenyl)ethylimino]-2-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-5,6-dihydro-1,3-diazepin-4-amine is sourced from PubChem (CID 90930088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).