[3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate

C37H53FN4O4 — CID 68921542

IUPAC[3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3onc4cc(F)ccc34)CC1)c2=O
InChIInChI=1S/C37H53FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-34(43)45-33-15-14-22-42-36(33)39-27(2)30(37(42)44)21-25-41-23-19-28(20-24-41)35-31-18-17-29(38)26-32(31)40-46-35/h17-18,26,28,33H,3-16,19-25H2,1-2H3
InChIKeyWOBZMGXVVTXCRQ-UHFFFAOYSA-N
MW636.85 g/mol
LogP8.33
Rot. Bonds17

About [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate

[3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate (PubChem CID 68921542) has the molecular formula C37H53FN4O4 and a molecular weight of 636.85 g/mol. Its IUPAC name is [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate.

Molecular Properties

Compound Name[3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate
PubChem CID68921542
Molecular FormulaC37H53FN4O4
Molecular Weight636.85 g/mol
Exact Mass636.41
IUPAC Name[3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3onc4cc(F)ccc34)CC1)c2=O
InChIInChI=1S/C37H53FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-34(43)45-33-15-14-22-42-36(33)39-27(2)30(37(42)44)21-25-41-23-19-28(20-24-41)35-31-18-17-29(38)26-32(31)40-46-35/h17-18,26,28,33H,3-16,19-25H2,1-2H3
InChIKeyWOBZMGXVVTXCRQ-UHFFFAOYSA-N
XLogP8.33
TPSA90.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.85
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate?
The IUPAC name of [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate (CID 68921542) is [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate.
What is the SMILES notation for [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate?
The canonical SMILES for [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(c3onc4cc(F)ccc34)CC1)c2=O.
What is the InChIKey of [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate?
The InChIKey is WOBZMGXVVTXCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53FN4O4/c1-3-4-5-6-7-8-9-10-11-12-13-16-34(43)45-33-15-14-22-42-36(33)39-27(2)30(37(42)44)21-25-41-23-19-28(20-24-41)35-31-18-17-29(38)26-32(31)40-46-35/h17-18,26,28,33H,3-16,19-25H2,1-2H3.
What are the key properties of [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate?
[3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate has a molecular weight of 636.85 g/mol, XLogP of 8.33, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[4-(6-fluoro-2,1-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] tetradecanoate is sourced from PubChem (CID 68921542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).