9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

C18H21FN4O2 — CID 56893094

IUPAC9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(Cc3cc(F)ccc3-n3cccn3)C2)OC1=O
InChIInChI=1S/C18H21FN4O2/c1-21-12-18(25-17(21)24)6-2-8-22(13-18)11-14-10-15(19)4-5-16(14)23-9-3-7-20-23/h3-5,7,9-10H,2,6,8,11-13H2,1H3
InChIKeyBGHDJPBREMCNER-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.43
Rot. Bonds3

About 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one

9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (PubChem CID 56893094) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
PubChem CID56893094
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
SMILESCN1CC2(CCCN(Cc3cc(F)ccc3-n3cccn3)C2)OC1=O
InChIInChI=1S/C18H21FN4O2/c1-21-12-18(25-17(21)24)6-2-8-22(13-18)11-14-10-15(19)4-5-16(14)23-9-3-7-20-23/h3-5,7,9-10H,2,6,8,11-13H2,1H3
InChIKeyBGHDJPBREMCNER-UHFFFAOYSA-N
XLogP2.43
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The IUPAC name of 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one (CID 56893094) is 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is CN1CC2(CCCN(Cc3cc(F)ccc3-n3cccn3)C2)OC1=O.
What is the InChIKey of 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
The InChIKey is BGHDJPBREMCNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-21-12-18(25-17(21)24)6-2-8-22(13-18)11-14-10-15(19)4-5-16(14)23-9-3-7-20-23/h3-5,7,9-10H,2,6,8,11-13H2,1H3.
What are the key properties of 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one?
9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one has a molecular weight of 344.39 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 56893094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).