N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide

C18H21FN4O3 — CID 75306002

IUPACN-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide
SMILESC#Cc1cc(NC(=O)CC2NC(=O)CC(N3CCOCC3)N2)ccc1F
InChIInChI=1S/C18H21FN4O3/c1-2-12-9-13(3-4-14(12)19)20-17(24)10-15-21-16(11-18(25)22-15)23-5-7-26-8-6-23/h1,3-4,9,15-16,21H,5-8,10-11H2,(H,20,24)(H,22,25)
InChIKeyPMGALPXHEVIVDA-UHFFFAOYSA-N
MW360.39 g/mol
LogP0.23
Rot. Bonds4

About N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide

N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide (PubChem CID 75306002) has the molecular formula C18H21FN4O3 and a molecular weight of 360.39 g/mol. Its IUPAC name is N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide.

Molecular Properties

Compound NameN-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide
PubChem CID75306002
Molecular FormulaC18H21FN4O3
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC NameN-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide
SMILESC#Cc1cc(NC(=O)CC2NC(=O)CC(N3CCOCC3)N2)ccc1F
InChIInChI=1S/C18H21FN4O3/c1-2-12-9-13(3-4-14(12)19)20-17(24)10-15-21-16(11-18(25)22-15)23-5-7-26-8-6-23/h1,3-4,9,15-16,21H,5-8,10-11H2,(H,20,24)(H,22,25)
InChIKeyPMGALPXHEVIVDA-UHFFFAOYSA-N
XLogP0.23
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide?
The IUPAC name of N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide (CID 75306002) is N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide.
What is the SMILES notation for N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide?
The canonical SMILES for N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide is C#Cc1cc(NC(=O)CC2NC(=O)CC(N3CCOCC3)N2)ccc1F.
What is the InChIKey of N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide?
The InChIKey is PMGALPXHEVIVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3/c1-2-12-9-13(3-4-14(12)19)20-17(24)10-15-21-16(11-18(25)22-15)23-5-7-26-8-6-23/h1,3-4,9,15-16,21H,5-8,10-11H2,(H,20,24)(H,22,25).
What are the key properties of N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide?
N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide has a molecular weight of 360.39 g/mol, XLogP of 0.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethynyl-4-fluorophenyl)-2-(4-morpholin-4-yl-6-oxo-1,3-diazinan-2-yl)acetamide is sourced from PubChem (CID 75306002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).