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

C26H35FN4O2 — CID 129455997

IUPAC(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)CN1C(=O)C2(CCN(C(=O)CCCc3cn[nH]c3)CC2)C[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C26H35FN4O2/c1-19(2)18-31-23(14-20-5-3-7-22(27)13-20)15-26(25(31)33)9-11-30(12-10-26)24(32)8-4-6-21-16-28-29-17-21/h3,5,7,13,16-17,19,23H,4,6,8-12,14-15,18H2,1-2H3,(H,28,29)/t23-/m1/s1
InChIKeyKHCGCIKUKGMGRK-HSZRJFAPSA-N
MW454.59 g/mol
LogP3.98
Rot. Bonds8

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

(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 129455997) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is (3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID129455997
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESCC(C)CN1C(=O)C2(CCN(C(=O)CCCc3cn[nH]c3)CC2)C[C@H]1Cc1cccc(F)c1
InChIInChI=1S/C26H35FN4O2/c1-19(2)18-31-23(14-20-5-3-7-22(27)13-20)15-26(25(31)33)9-11-30(12-10-26)24(32)8-4-6-21-16-28-29-17-21/h3,5,7,13,16-17,19,23H,4,6,8-12,14-15,18H2,1-2H3,(H,28,29)/t23-/m1/s1
InChIKeyKHCGCIKUKGMGRK-HSZRJFAPSA-N
XLogP3.98
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]acetamide
CID 124948028
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
(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
3-[(4-fluorophenyl)methyl]-8-(2-methylprop-2-enoyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-1-one
CID 175655038
7-cyclohexyl-2-[4-(1H-pyrazol-4-yl)butanoyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72898128
1-[(6S,9R,10S)-9-(4-fluorophenyl)-10-propan-2-yl-1,8-dioxa-4-azaspiro[5.5]undecan-4-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 110154792
1-[(1R,2R)-1-amino-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56912996
1'-[4-(1H-pyrazol-4-yl)butanoyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 110075092
1-[4-[3-(3-fluorophenyl)propanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110604587
1-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)-4-(1H-pyrazol-4-yl)butan-1-one
CID 164694201
3-ethyl-8-[2-(3-fluorophenyl)acetyl]-1-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 166615143
1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
CID 56908749

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (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) is (3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one is CC(C)CN1C(=O)C2(CCN(C(=O)CCCc3cn[nH]c3)CC2)C[C@H]1Cc1cccc(F)c1.
What is the InChIKey of (3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is KHCGCIKUKGMGRK-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-19(2)18-31-23(14-20-5-3-7-22(27)13-20)15-26(25(31)33)9-11-30(12-10-26)24(32)8-4-6-21-16-28-29-17-21/h3,5,7,13,16-17,19,23H,4,6,8-12,14-15,18H2,1-2H3,(H,28,29)/t23-/m1/s1.
What are the key properties of (3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one?
(3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 454.59 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-fluorophenyl)methyl]-2-(2-methylpropyl)-8-[4-(1H-pyrazol-4-yl)butanoyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 129455997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).