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

C27H35FN2O3 — CID 22386647

IUPAC4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCOc1ccc(CN2C(=O)OC3(CCN(C(C)C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H35FN2O3/c1-4-17-32-24-11-7-22(8-12-24)19-30-25(18-21-5-9-23(28)10-6-21)27(33-26(30)31)13-15-29(16-14-27)20(2)3/h5-12,20,25H,4,13-19H2,1-3H3
InChIKeyKJMRGSBUWMLYOR-UHFFFAOYSA-N
MW454.59 g/mol
LogP5.42
Rot. Bonds8

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

4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 22386647) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID22386647
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC Name4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCCCOc1ccc(CN2C(=O)OC3(CCN(C(C)C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H35FN2O3/c1-4-17-32-24-11-7-22(8-12-24)19-30-25(18-21-5-9-23(28)10-6-21)27(33-26(30)31)13-15-29(16-14-27)20(2)3/h5-12,20,25H,4,13-19H2,1-3H3
InChIKeyKJMRGSBUWMLYOR-UHFFFAOYSA-N
XLogP5.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 22386647) is 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CCCOc1ccc(CN2C(=O)OC3(CCN(C(C)C)CC3)C2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is KJMRGSBUWMLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-4-17-32-24-11-7-22(8-12-24)19-30-25(18-21-5-9-23(28)10-6-21)27(33-26(30)31)13-15-29(16-14-27)20(2)3/h5-12,20,25H,4,13-19H2,1-3H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 454.59 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-8-propan-2-yl-3-[(4-propoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 22386647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).