(5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

C18H21FN4O3 — CID 11895710

IUPAC(5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESN[C@@H]1CCCC[C@@H]1/N=C/[C@H]1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H21FN4O3/c19-12-7-5-11(6-8-12)10-23-17(25)13(16(24)22-18(23)26)9-21-15-4-2-1-3-14(15)20/h5-9,13-15H,1-4,10,20H2,(H,22,24,26)/b21-9+/t13-,14+,15-/m0/s1
InChIKeySQPAMQIUXQTAQR-DPECUYHKSA-N
MW360.39 g/mol
LogP1.36
Rot. Bonds4

About (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione

(5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (PubChem CID 11895710) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
PubChem CID11895710
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name(5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
SMILESN[C@@H]1CCCC[C@@H]1/N=C/[C@H]1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C18H21FN4O3/c19-12-7-5-11(6-8-12)10-23-17(25)13(16(24)22-18(23)26)9-21-15-4-2-1-3-14(15)20/h5-9,13-15H,1-4,10,20H2,(H,22,24,26)/b21-9+/t13-,14+,15-/m0/s1
InChIKeySQPAMQIUXQTAQR-DPECUYHKSA-N
XLogP1.36
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione (CID 11895710) is (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is N[C@@H]1CCCC[C@@H]1/N=C/[C@H]1C(=O)NC(=O)N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is SQPAMQIUXQTAQR-DPECUYHKSA-N. The full InChI is InChI=1S/C18H21FN4O3/c19-12-7-5-11(6-8-12)10-23-17(25)13(16(24)22-18(23)26)9-21-15-4-2-1-3-14(15)20/h5-9,13-15H,1-4,10,20H2,(H,22,24,26)/b21-9+/t13-,14+,15-/m0/s1.
What are the key properties of (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione?
(5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 360.39 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(1S,2R)-2-aminocyclohexyl]iminomethyl]-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 11895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).