4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C22H25FN4O4 — CID 118562335

IUPAC4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccc([N+](=O)[O-])cn3)CC2)CN(c2ccccc2F)C1=O
InChIInChI=1S/C22H25FN4O4/c1-16-21(28)26(20-5-3-2-4-19(20)23)15-22(31-16)9-12-25(13-10-22)11-8-17-6-7-18(14-24-17)27(29)30/h2-7,14,16H,8-13,15H2,1H3
InChIKeyHBYLDUDCZZUHOS-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.96
Rot. Bonds5

About 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118562335) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118562335
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCC1OC2(CCN(CCc3ccc([N+](=O)[O-])cn3)CC2)CN(c2ccccc2F)C1=O
InChIInChI=1S/C22H25FN4O4/c1-16-21(28)26(20-5-3-2-4-19(20)23)15-22(31-16)9-12-25(13-10-22)11-8-17-6-7-18(14-24-17)27(29)30/h2-7,14,16H,8-13,15H2,1H3
InChIKeyHBYLDUDCZZUHOS-UHFFFAOYSA-N
XLogP2.96
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118562335) is 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CC1OC2(CCN(CCc3ccc([N+](=O)[O-])cn3)CC2)CN(c2ccccc2F)C1=O.
What is the InChIKey of 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HBYLDUDCZZUHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-16-21(28)26(20-5-3-2-4-19(20)23)15-22(31-16)9-12-25(13-10-22)11-8-17-6-7-18(14-24-17)27(29)30/h2-7,14,16H,8-13,15H2,1H3.
What are the key properties of 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 428.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2-methyl-9-[2-(5-nitro-2-pyridinyl)ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118562335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).