4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine

C18H32FN3 — CID 91195443

IUPAC4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine
SMILESC=C(F)C=CC(=CC)C1CC(C)(CC)C(CC)NC(NC)N1
InChIInChI=1S/C18H32FN3/c1-7-14(11-10-13(4)19)15-12-18(5,9-3)16(8-2)22-17(20-6)21-15/h7,10-11,15-17,20-22H,4,8-9,12H2,1-3,5-6H3
InChIKeyFPWUWDGUGVYJBJ-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.62
Rot. Bonds6

About 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine

4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine (PubChem CID 91195443) has the molecular formula C18H32FN3 and a molecular weight of 309.47 g/mol. Its IUPAC name is 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine.

Molecular Properties

Compound Name4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine
PubChem CID91195443
Molecular FormulaC18H32FN3
Molecular Weight309.47 g/mol
Exact Mass309.26
IUPAC Name4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine
SMILESC=C(F)C=CC(=CC)C1CC(C)(CC)C(CC)NC(NC)N1
InChIInChI=1S/C18H32FN3/c1-7-14(11-10-13(4)19)15-12-18(5,9-3)16(8-2)22-17(20-6)21-15/h7,10-11,15-17,20-22H,4,8-9,12H2,1-3,5-6H3
InChIKeyFPWUWDGUGVYJBJ-UHFFFAOYSA-N
XLogP3.62
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine?
The IUPAC name of 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine (CID 91195443) is 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine.
What is the SMILES notation for 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine?
The canonical SMILES for 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine is C=C(F)C=CC(=CC)C1CC(C)(CC)C(CC)NC(NC)N1.
What is the InChIKey of 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine?
The InChIKey is FPWUWDGUGVYJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32FN3/c1-7-14(11-10-13(4)19)15-12-18(5,9-3)16(8-2)22-17(20-6)21-15/h7,10-11,15-17,20-22H,4,8-9,12H2,1-3,5-6H3.
What are the key properties of 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine?
4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine has a molecular weight of 309.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-7-(6-fluorohepta-2,4,6-trien-3-yl)-N,5-dimethyl-1,3-diazepan-2-amine is sourced from PubChem (CID 91195443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).