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

C28H37FN2O3 — CID 22386697

IUPAC4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)COc1ccc(CN2C(=O)OC3(CCN(C(C)C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H37FN2O3/c1-20(2)19-33-25-11-7-23(8-12-25)18-31-26(17-22-5-9-24(29)10-6-22)28(34-27(31)32)13-15-30(16-14-28)21(3)4/h5-12,20-21,26H,13-19H2,1-4H3
InChIKeyUKLPSUPCXYYLGD-UHFFFAOYSA-N
MW468.61 g/mol
LogP5.67
Rot. Bonds8

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

4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 22386697) has the molecular formula C28H37FN2O3 and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID22386697
Molecular FormulaC28H37FN2O3
Molecular Weight468.61 g/mol
Exact Mass468.28
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC(C)COc1ccc(CN2C(=O)OC3(CCN(C(C)C)CC3)C2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H37FN2O3/c1-20(2)19-33-25-11-7-23(8-12-25)18-31-26(17-22-5-9-24(29)10-6-22)28(34-27(31)32)13-15-30(16-14-28)21(3)4/h5-12,20-21,26H,13-19H2,1-4H3
InChIKeyUKLPSUPCXYYLGD-UHFFFAOYSA-N
XLogP5.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-butoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-8-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 22386702
9-ethyl-5-[(4-fluorophenyl)methyl]-4-[[4-(2-methylpropoxy)phenyl]methyl]-2,4,9-triazaspiro[5.5]undecan-3-one
CID 22386721
1-[(4-fluorophenyl)methyl]-8-methyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-1,2,4,8-tetrazaspiro[4.5]decan-3-one
CID 22386687
4-[(4-ethoxyphenyl)methyl]-5-[(4-fluorophenyl)methyl]-9-methyl-2,4,9-triazaspiro[5.5]undecan-3-one
CID 22386751
5-[[4-(2-methylpropoxy)phenyl]methyl]-7-(1-propan-2-ylpiperidin-4-yl)-5,7-diazaspiro[2.5]octan-6-one
CID 175913039
2-[(4-fluorophenyl)methyl-[[4-(2-methylpropoxy)phenyl]methyl]amino]-8-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 175679937
(3R)-3-[[4-(2-methylpropoxy)phenyl]methyl]pyrrolidine-2,5-dione
CID 98277402
5-[(4-fluorophenyl)methyl]-9-methyl-4-[(4-propoxyphenyl)methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 22386754
1-[(4-fluorophenyl)methyl]-3-[4-(2-methylpropoxy)phenyl]-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110551464
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
1-[(4-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110551466
(3R)-3-[[4-(2-methylpropoxy)phenyl]methyl]piperidine-2,6-dione
CID 7034523

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 22386697) is 4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC(C)COc1ccc(CN2C(=O)OC3(CCN(C(C)C)CC3)C2Cc2ccc(F)cc2)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is UKLPSUPCXYYLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O3/c1-20(2)19-33-25-11-7-23(8-12-25)18-31-26(17-22-5-9-24(29)10-6-22)28(34-27(31)32)13-15-30(16-14-28)21(3)4/h5-12,20-21,26H,13-19H2,1-4H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 468.61 g/mol, XLogP of 5.67, 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]-3-[[4-(2-methylpropoxy)phenyl]methyl]-8-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 22386697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).