(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one

C19H23FN4O — CID 97469882

IUPAC(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
SMILESCn1cc([C@@H]2CC(=O)NC23CCN(Cc2cccc(F)c2)CC3)cn1
InChIInChI=1S/C19H23FN4O/c1-23-13-15(11-21-23)17-10-18(25)22-19(17)5-7-24(8-6-19)12-14-3-2-4-16(20)9-14/h2-4,9,11,13,17H,5-8,10,12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyPQNLQOOPMUYROU-KRWDZBQOSA-N
MW342.42 g/mol
LogP2.20
Rot. Bonds3

About (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one

(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 97469882) has the molecular formula C19H23FN4O and a molecular weight of 342.42 g/mol. Its IUPAC name is (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
PubChem CID97469882
Molecular FormulaC19H23FN4O
Molecular Weight342.42 g/mol
Exact Mass342.19
IUPAC Name(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
SMILESCn1cc([C@@H]2CC(=O)NC23CCN(Cc2cccc(F)c2)CC3)cn1
InChIInChI=1S/C19H23FN4O/c1-23-13-15(11-21-23)17-10-18(25)22-19(17)5-7-24(8-6-19)12-14-3-2-4-16(20)9-14/h2-4,9,11,13,17H,5-8,10,12H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyPQNLQOOPMUYROU-KRWDZBQOSA-N
XLogP2.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-8-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469841
(4S)-4-(1-methylpyrazol-4-yl)-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 97384106
8-benzyl-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155851559
8-(furan-3-ylmethyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 131639081
(4S)-8-[(1-methylimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97469828
(4S)-8-[(4-fluorophenyl)methyl]-4-pyridin-3-yl-1,8-diazaspiro[4.5]decan-2-one
CID 97384074
4-(1-methylpyrazol-4-yl)-8-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-2-one
CID 131650251
4-(1-methylpyrazol-4-yl)-8-(6-methylpyridine-2-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131643239
2-[(3-fluorophenyl)methyl]-8-[(1-methylpyrazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155826898
(4R)-8-(5-methylfuran-2-carbonyl)-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one
CID 97384121
4-(1-methylpyrazol-4-yl)-8-(2-pyridin-2-ylacetyl)-1,8-diazaspiro[4.5]decan-2-one
CID 118743353
4-(1-methylpyrazol-4-yl)-8-(oxane-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one
CID 131660171

Frequently Asked Questions

What is the IUPAC name of (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one (CID 97469882) is (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one is Cn1cc([C@@H]2CC(=O)NC23CCN(Cc2cccc(F)c2)CC3)cn1.
What is the InChIKey of (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PQNLQOOPMUYROU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23FN4O/c1-23-13-15(11-21-23)17-10-18(25)22-19(17)5-7-24(8-6-19)12-14-3-2-4-16(20)9-14/h2-4,9,11,13,17H,5-8,10,12H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one?
(4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 342.42 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[(3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 97469882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).