(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide

C23H33FN4O3 — CID 146065793

IUPAC(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
SMILESO=C(NCCCN1CCCCC1)[C@H]1CN(Cc2ccc(F)cc2)C[C@@]12OCCNC2=O
InChIInChI=1S/C23H33FN4O3/c24-19-7-5-18(6-8-19)15-28-16-20(23(17-28)22(30)26-10-14-31-23)21(29)25-9-4-13-27-11-2-1-3-12-27/h5-8,20H,1-4,9-17H2,(H,25,29)(H,26,30)/t20-,23-/m1/s1
InChIKeyBAGBTVVMVIKCPP-NFBKMPQASA-N
MW432.54 g/mol
LogP1.13
Rot. Bonds7

About (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide

(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide (PubChem CID 146065793) has the molecular formula C23H33FN4O3 and a molecular weight of 432.54 g/mol. Its IUPAC name is (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
PubChem CID146065793
Molecular FormulaC23H33FN4O3
Molecular Weight432.54 g/mol
Exact Mass432.25
IUPAC Name(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
SMILESO=C(NCCCN1CCCCC1)[C@H]1CN(Cc2ccc(F)cc2)C[C@@]12OCCNC2=O
InChIInChI=1S/C23H33FN4O3/c24-19-7-5-18(6-8-19)15-28-16-20(23(17-28)22(30)26-10-14-31-23)21(29)25-9-4-13-27-11-2-1-3-12-27/h5-8,20H,1-4,9-17H2,(H,25,29)(H,26,30)/t20-,23-/m1/s1
InChIKeyBAGBTVVMVIKCPP-NFBKMPQASA-N
XLogP1.13
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide (CID 146065793) is (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide is O=C(NCCCN1CCCCC1)[C@H]1CN(Cc2ccc(F)cc2)C[C@@]12OCCNC2=O.
What is the InChIKey of (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
The InChIKey is BAGBTVVMVIKCPP-NFBKMPQASA-N. The full InChI is InChI=1S/C23H33FN4O3/c24-19-7-5-18(6-8-19)15-28-16-20(23(17-28)22(30)26-10-14-31-23)21(29)25-9-4-13-27-11-2-1-3-12-27/h5-8,20H,1-4,9-17H2,(H,25,29)(H,26,30)/t20-,23-/m1/s1.
What are the key properties of (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide?
(4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[(4-fluorophenyl)methyl]-10-oxo-N-(3-piperidin-1-ylpropyl)-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 146065793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).