3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C26H33FN2O3 — CID 22386702

IUPAC3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCOc1ccc(CN2C(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H33FN2O3/c1-3-4-17-31-23-11-7-21(8-12-23)19-29-24(18-20-5-9-22(27)10-6-20)26(32-25(29)30)13-15-28(2)16-14-26/h5-12,24H,3-4,13-19H2,1-2H3
InChIKeyPVHGMVIMINMVNS-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.03
Rot. Bonds8

About 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 22386702) has the molecular formula C26H33FN2O3 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID22386702
Molecular FormulaC26H33FN2O3
Molecular Weight440.56 g/mol
Exact Mass440.25
IUPAC Name3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCCOc1ccc(CN2C(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C26H33FN2O3/c1-3-4-17-31-23-11-7-21(8-12-23)19-29-24(18-20-5-9-22(27)10-6-20)26(32-25(29)30)13-15-28(2)16-14-26/h5-12,24H,3-4,13-19H2,1-2H3
InChIKeyPVHGMVIMINMVNS-UHFFFAOYSA-N
XLogP5.03
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 22386702) is 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCCOc1ccc(CN2C(=O)OC3(CCN(C)CC3)C2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PVHGMVIMINMVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN2O3/c1-3-4-17-31-23-11-7-21(8-12-23)19-29-24(18-20-5-9-22(27)10-6-20)26(32-25(29)30)13-15-28(2)16-14-26/h5-12,24H,3-4,13-19H2,1-2H3.
What are the key properties of 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 440.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 22386702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).