1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione

C19H22FN3O3 — CID 7309662

IUPAC1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCCC2)C(=O)C1/C=N/Cc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c20-14-9-7-13(8-10-14)11-21-12-16-17(24)22-19(26)23(18(16)25)15-5-3-1-2-4-6-15/h7-10,12,15-16H,1-6,11H2,(H,22,24,26)/b21-12+
InChIKeyYZQGSLDRQFTSLU-CIAFOILYSA-N
MW359.40 g/mol
LogP2.81
Rot. Bonds4

About 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione

1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 7309662) has the molecular formula C19H22FN3O3 and a molecular weight of 359.40 g/mol. Its IUPAC name is 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID7309662
Molecular FormulaC19H22FN3O3
Molecular Weight359.40 g/mol
Exact Mass359.16
IUPAC Name1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(C2CCCCCC2)C(=O)C1/C=N/Cc1ccc(F)cc1
InChIInChI=1S/C19H22FN3O3/c20-14-9-7-13(8-10-14)11-21-12-16-17(24)22-19(26)23(18(16)25)15-5-3-1-2-4-6-15/h7-10,12,15-16H,1-6,11H2,(H,22,24,26)/b21-12+
InChIKeyYZQGSLDRQFTSLU-CIAFOILYSA-N
XLogP2.81
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione (CID 7309662) is 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(C2CCCCCC2)C(=O)C1/C=N/Cc1ccc(F)cc1.
What is the InChIKey of 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is YZQGSLDRQFTSLU-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22FN3O3/c20-14-9-7-13(8-10-14)11-21-12-16-17(24)22-19(26)23(18(16)25)15-5-3-1-2-4-6-15/h7-10,12,15-16H,1-6,11H2,(H,22,24,26)/b21-12+.
What are the key properties of 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione?
1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 359.40 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-5-[(4-fluorophenyl)methyliminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7309662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).