(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

C18H20FN3OS — CID 97373884

IUPAC(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(Cc2cccc(F)c2)CC[C@@]12CCN(Cc1nccs1)C2
InChIInChI=1S/C18H20FN3OS/c19-15-3-1-2-14(10-15)11-22-8-5-18(17(22)23)4-7-21(13-18)12-16-20-6-9-24-16/h1-3,6,9-10H,4-5,7-8,11-13H2/t18-/m1/s1
InChIKeyPBBCMYNAENGKCG-GOSISDBHSA-N
MW345.44 g/mol
LogP2.91
Rot. Bonds4

About (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one

(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (PubChem CID 97373884) has the molecular formula C18H20FN3OS and a molecular weight of 345.44 g/mol. Its IUPAC name is (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.

Molecular Properties

Compound Name(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
PubChem CID97373884
Molecular FormulaC18H20FN3OS
Molecular Weight345.44 g/mol
Exact Mass345.13
IUPAC Name(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
SMILESO=C1N(Cc2cccc(F)c2)CC[C@@]12CCN(Cc1nccs1)C2
InChIInChI=1S/C18H20FN3OS/c19-15-3-1-2-14(10-15)11-22-8-5-18(17(22)23)4-7-21(13-18)12-16-20-6-9-24-16/h1-3,6,9-10H,4-5,7-8,11-13H2/t18-/m1/s1
InChIKeyPBBCMYNAENGKCG-GOSISDBHSA-N
XLogP2.91
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methylphenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 131643293
2-(pyridin-3-ylmethyl)-9-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 155829354
(5R)-2-[(3-fluorophenyl)methyl]-7-methylsulfonyl-2,7-diazaspiro[4.4]nonan-1-one
CID 97451647
(5R)-7-[(2S)-butan-2-yl]-2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 124823612
(5R)-2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373826
(5R)-9-acetyl-2-[(3-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 97490448
(5S)-2-[(3-methoxyphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97373915
2-[(3-fluorophenyl)methyl]-2,7-diazaspiro[4.4]nonan-1-one;hydrochloride
CID 155852318
7-(cyclobutylmethyl)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72844843
(5R)-2-[(3-methoxyphenyl)methyl]-7-(pyridin-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97451667
2-[(3-methylphenyl)methyl]-7-(thiophen-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one;2,2,2-trifluoroacetic acid
CID 155824896
7-[(3-fluorophenyl)methyl]-2-pyridin-3-yl-2,7-diazaspiro[3.5]nonan-3-one
CID 97472971

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The IUPAC name of (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one (CID 97373884) is (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one.
What is the SMILES notation for (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The canonical SMILES for (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is O=C1N(Cc2cccc(F)c2)CC[C@@]12CCN(Cc1nccs1)C2.
What is the InChIKey of (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
The InChIKey is PBBCMYNAENGKCG-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20FN3OS/c19-15-3-1-2-14(10-15)11-22-8-5-18(17(22)23)4-7-21(13-18)12-16-20-6-9-24-16/h1-3,6,9-10H,4-5,7-8,11-13H2/t18-/m1/s1.
What are the key properties of (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one?
(5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one has a molecular weight of 345.44 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(3-fluorophenyl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-1-one is sourced from PubChem (CID 97373884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).