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

C24H25FN4O3 — CID 139532482

IUPAC1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1cc(F)ccc1CN1C(=O)N(c2ccc(-c3cn[nH]c3)cc2)CC12CCOCC2
InChIInChI=1S/C24H25FN4O3/c1-31-22-12-20(25)5-2-18(22)15-29-23(30)28(16-24(29)8-10-32-11-9-24)21-6-3-17(4-7-21)19-13-26-27-14-19/h2-7,12-14H,8-11,15-16H2,1H3,(H,26,27)
InChIKeyAVGJQLSNRGZRNE-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.22
Rot. Bonds5

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

1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 139532482) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
PubChem CID139532482
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
SMILESCOc1cc(F)ccc1CN1C(=O)N(c2ccc(-c3cn[nH]c3)cc2)CC12CCOCC2
InChIInChI=1S/C24H25FN4O3/c1-31-22-12-20(25)5-2-18(22)15-29-23(30)28(16-24(29)8-10-32-11-9-24)21-6-3-17(4-7-21)19-13-26-27-14-19/h2-7,12-14H,8-11,15-16H2,1H3,(H,26,27)
InChIKeyAVGJQLSNRGZRNE-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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Related Compounds

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
4-[(3-fluoro-5-methoxyphenyl)methyl]-6-[4-(1H-pyrazol-4-yl)phenyl]-4,6-diazaspiro[2.4]heptan-5-one
CID 139532433
1-[(3-methoxy-2-methylphenyl)methyl]-8-(3-methyloxetane-3-carbonyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139547190
8-(2,2-difluoroethyl)-1-[(3-fluoro-5-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139532300
1-[[3-[3-(dimethylamino)azetidine-1-carbonyl]phenyl]methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
CID 139532240
tert-butyl 1-[(3-fluoro-5-methoxyphenyl)methyl]-2-oxo-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 139547298
1-[(3-methoxyphenyl)methyl]-8-(3-methylbutyl)-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139532326
1-[(3-methoxy-6-methylcyclohexa-2,4-dien-1-yl)methyl]-8-methyl-3-[4-(1H-pyrazol-4-yl)phenyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 155111678
3-(4-bromophenyl)-1-[(3-methoxyphenyl)methyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one
CID 139532247
3-(4-fluorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidin-2-one
CID 118238989
8-(2,2-difluoroethyl)-1-[(3-fluoro-2-methylphenyl)methyl]-3-[6-methoxy-5-(1H-pyrazol-4-yl)-2-pyridinyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 139547316
3-[6-ethyl-5-(1H-pyrazol-4-yl)-2-pyridinyl]-1-[(3-fluoro-5-methoxyphenyl)methyl]-8-methyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 155111673

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one (CID 139532482) is 1-[(4-fluoro-2-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-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is COc1cc(F)ccc1CN1C(=O)N(c2ccc(-c3cn[nH]c3)cc2)CC12CCOCC2.
What is the InChIKey of 1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is AVGJQLSNRGZRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-31-22-12-20(25)5-2-18(22)15-29-23(30)28(16-24(29)8-10-32-11-9-24)21-6-3-17(4-7-21)19-13-26-27-14-19/h2-7,12-14H,8-11,15-16H2,1H3,(H,26,27).
What are the key properties of 1-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one?
1-[(4-fluoro-2-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-[(4-fluoro-2-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]-8-oxa-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 139532482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).