(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one

C25H31FN4O3 — CID 124945388

IUPAC(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)CN1C(=O)C2(CCN(C(=O)Cn3cccnc3=O)CC2)C[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C25H31FN4O3/c1-18(2)16-30-21(14-19-4-6-20(26)7-5-19)15-25(23(30)32)8-12-28(13-9-25)22(31)17-29-11-3-10-27-24(29)33/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3/t21-/m1/s1
InChIKeyBQQSFZNPALUJQH-OAQYLSRUSA-N
MW454.55 g/mol
LogP2.49
Rot. Bonds6

About (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one

(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 124945388) has the molecular formula C25H31FN4O3 and a molecular weight of 454.55 g/mol. Its IUPAC name is (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID124945388
Molecular FormulaC25H31FN4O3
Molecular Weight454.55 g/mol
Exact Mass454.24
IUPAC Name(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)CN1C(=O)C2(CCN(C(=O)Cn3cccnc3=O)CC2)C[C@H]1Cc1ccc(F)cc1
InChIInChI=1S/C25H31FN4O3/c1-18(2)16-30-21(14-19-4-6-20(26)7-5-19)15-25(23(30)32)8-12-28(13-9-25)22(31)17-29-11-3-10-27-24(29)33/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3/t21-/m1/s1
InChIKeyBQQSFZNPALUJQH-OAQYLSRUSA-N
XLogP2.49
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 175655038
3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 175662858
(3S)-3-benzyl-2-methyl-8-(2-pyrazol-1-ylacetyl)-2,8-diazaspiro[4.5]decan-1-one
CID 124955540
(3S)-3-[(4-fluorophenyl)methyl]-2-methyl-8-(quinoline-5-carbonyl)-2,8-diazaspiro[4.5]decan-1-one
CID 125018372
N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 124946929
2-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 124948028
(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one
CID 129455997
2-[3-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl]phenoxy]acetic acid
CID 125009265
(3S)-3-benzyl-8-(6-methoxypyridine-3-carbonyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 124973475
(3S)-3-benzyl-2-methyl-8-(2-piperidin-1-ylacetyl)-2,8-diazaspiro[4.5]decan-1-one
CID 124974283
1-[2-[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]pyrimidin-2-one
CID 95403136
3-[(4-fluorophenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 110082482

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one (CID 124945388) is (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one is CC(C)CN1C(=O)C2(CCN(C(=O)Cn3cccnc3=O)CC2)C[C@H]1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is BQQSFZNPALUJQH-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H31FN4O3/c1-18(2)16-30-21(14-19-4-6-20(26)7-5-19)15-25(23(30)32)8-12-28(13-9-25)22(31)17-29-11-3-10-27-24(29)33/h3-7,10-11,18,21H,8-9,12-17H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one?
(3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 454.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[2-(2-oxopyrimidin-1-yl)acetyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 124945388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).