1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one

C24H25FN4O3 — CID 139532362

IUPAC1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCOCC3)c1F
InChIInChI=1S/C24H25FN4O3/c1-31-21-4-2-3-18(22(21)25)15-29-23(30)28(16-24(29)9-11-32-12-10-24)20-7-5-17(6-8-20)19-13-26-27-14-19/h2-8,13-14H,9-12,15-16H2,1H3,(H,26,27)
InChIKeyDPUFBHDVYYFGLJ-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.22
Rot. Bonds5

About 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one

1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 139532362) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
PubChem CID139532362
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCOCC3)c1F
InChIInChI=1S/C24H25FN4O3/c1-31-21-4-2-3-18(22(21)25)15-29-23(30)28(16-24(29)9-11-32-12-10-24)20-7-5-17(6-8-20)19-13-26-27-14-19/h2-8,13-14H,9-12,15-16H2,1H3,(H,26,27)
InChIKeyDPUFBHDVYYFGLJ-UHFFFAOYSA-N
XLogP4.22
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (CID 139532362) is 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is COc1cccc(CN2C(=O)N(c3ccc(-c4cn[nH]c4)cc3)CC23CCOCC3)c1F.
What is the InChIKey of 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is DPUFBHDVYYFGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-31-21-4-2-3-18(22(21)25)15-29-23(30)28(16-24(29)9-11-32-12-10-24)20-7-5-17(6-8-20)19-13-26-27-14-19/h2-8,13-14H,9-12,15-16H2,1H3,(H,26,27).
What are the key properties of 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 436.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139532362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).