4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H25F2N3O2 — CID 118562563

IUPAC4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3cccc(F)n3)CC2)CN(c2ccccc2F)C1=O
InChIInChI=1S/C22H25F2N3O2/c1-16-21(28)27(19-7-3-2-6-18(19)23)15-22(29-16)10-13-26(14-11-22)12-9-17-5-4-8-20(24)25-17/h2-8,16H,9-15H2,1H3
InChIKeyTXYMBJQZOBYGGP-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.19
Rot. Bonds4

About 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118562563) has the molecular formula C22H25F2N3O2 and a molecular weight of 401.46 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118562563
Molecular FormulaC22H25F2N3O2
Molecular Weight401.46 g/mol
Exact Mass401.19
IUPAC Name4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3cccc(F)n3)CC2)CN(c2ccccc2F)C1=O
InChIInChI=1S/C22H25F2N3O2/c1-16-21(28)27(19-7-3-2-6-18(19)23)15-22(29-16)10-13-26(14-11-22)12-9-17-5-4-8-20(24)25-17/h2-8,16H,9-15H2,1H3
InChIKeyTXYMBJQZOBYGGP-UHFFFAOYSA-N
XLogP3.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118562563) is 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1OC2(CCN(CCc3cccc(F)n3)CC2)CN(c2ccccc2F)C1=O.
What is the InChIKey of 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is TXYMBJQZOBYGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3O2/c1-16-21(28)27(19-7-3-2-6-18(19)23)15-22(29-16)10-13-26(14-11-22)12-9-17-5-4-8-20(24)25-17/h2-8,16H,9-15H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 401.46 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-9-[2-(6-fluoro-2-pyridinyl)ethyl]-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118562563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).