1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one

C20H29FN2O2 — CID 97396365

IUPAC1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1
InChIInChI=1S/C20H29FN2O2/c1-16(2)13-19(24)22-9-7-20(8-10-22)15-25-12-11-23(20)14-17-3-5-18(21)6-4-17/h3-6,16H,7-15H2,1-2H3
InChIKeyKZPODVHFOFLUHV-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.07
Rot. Bonds4

About 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one

1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one (PubChem CID 97396365) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one
PubChem CID97396365
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1
InChIInChI=1S/C20H29FN2O2/c1-16(2)13-19(24)22-9-7-20(8-10-22)15-25-12-11-23(20)14-17-3-5-18(21)6-4-17/h3-6,16H,7-15H2,1-2H3
InChIKeyKZPODVHFOFLUHV-UHFFFAOYSA-N
XLogP3.07
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one (CID 97396365) is 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC2(CC1)COCCN2Cc1ccc(F)cc1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one?
The InChIKey is KZPODVHFOFLUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c1-16(2)13-19(24)22-9-7-20(8-10-22)15-25-12-11-23(20)14-17-3-5-18(21)6-4-17/h3-6,16H,7-15H2,1-2H3.
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one?
1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one has a molecular weight of 348.46 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl]-3-methylbutan-1-one is sourced from PubChem (CID 97396365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).