6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride

C18H20ClFN4O2 — CID 176681781

IUPAC6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride
SMILESO=C(Cl)N1CCN(Cc2cnc3ccc(F)cn3c2=O)C2(CCCC2)C1
InChIInChI=1S/C18H20ClFN4O2/c19-17(26)22-7-8-23(18(12-22)5-1-2-6-18)10-13-9-21-15-4-3-14(20)11-24(15)16(13)25/h3-4,9,11H,1-2,5-8,10,12H2
InChIKeyKUHWWTNEHMJIIR-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.62
Rot. Bonds2

About 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride

6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride (PubChem CID 176681781) has the molecular formula C18H20ClFN4O2 and a molecular weight of 378.84 g/mol. Its IUPAC name is 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride.

Molecular Properties

Compound Name6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride
PubChem CID176681781
Molecular FormulaC18H20ClFN4O2
Molecular Weight378.84 g/mol
Exact Mass378.13
IUPAC Name6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride
SMILESO=C(Cl)N1CCN(Cc2cnc3ccc(F)cn3c2=O)C2(CCCC2)C1
InChIInChI=1S/C18H20ClFN4O2/c19-17(26)22-7-8-23(18(12-22)5-1-2-6-18)10-13-9-21-15-4-3-14(20)11-24(15)16(13)25/h3-4,9,11H,1-2,5-8,10,12H2
InChIKeyKUHWWTNEHMJIIR-UHFFFAOYSA-N
XLogP2.62
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride?
The IUPAC name of 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride (CID 176681781) is 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride.
What is the SMILES notation for 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride?
The canonical SMILES for 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride is O=C(Cl)N1CCN(Cc2cnc3ccc(F)cn3c2=O)C2(CCCC2)C1.
What is the InChIKey of 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride?
The InChIKey is KUHWWTNEHMJIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2/c19-17(26)22-7-8-23(18(12-22)5-1-2-6-18)10-13-9-21-15-4-3-14(20)11-24(15)16(13)25/h3-4,9,11H,1-2,5-8,10,12H2.
What are the key properties of 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride?
6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride has a molecular weight of 378.84 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-fluoro-4-oxopyrido[1,2-a]pyrimidin-3-yl)methyl]-6,9-diazaspiro[4.5]decane-9-carbonyl chloride is sourced from PubChem (CID 176681781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).