(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one

C27H32FN3O2 — CID 155984302

IUPAC(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(C(=O)c3ccccc3CN3CCCC3)C[C@H]2c2cccc(F)c2)N1
InChIInChI=1S/C27H32FN3O2/c28-22-10-7-9-20(16-22)24-18-31(19-27(24)13-4-3-12-25(32)29-27)26(33)23-11-2-1-8-21(23)17-30-14-5-6-15-30/h1-2,7-11,16,24H,3-6,12-15,17-19H2,(H,29,32)/t24-,27+/m0/s1
InChIKeyKHXMUZIYHMUZGY-RPLLCQBOSA-N
MW449.57 g/mol
LogP4.09
Rot. Bonds4

About (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one

(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one (PubChem CID 155984302) has the molecular formula C27H32FN3O2 and a molecular weight of 449.57 g/mol. Its IUPAC name is (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one.

Molecular Properties

Compound Name(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
PubChem CID155984302
Molecular FormulaC27H32FN3O2
Molecular Weight449.57 g/mol
Exact Mass449.25
IUPAC Name(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one
SMILESO=C1CCCC[C@]2(CN(C(=O)c3ccccc3CN3CCCC3)C[C@H]2c2cccc(F)c2)N1
InChIInChI=1S/C27H32FN3O2/c28-22-10-7-9-20(16-22)24-18-31(19-27(24)13-4-3-12-25(32)29-27)26(33)23-11-2-1-8-21(23)17-30-14-5-6-15-30/h1-2,7-11,16,24H,3-6,12-15,17-19H2,(H,29,32)/t24-,27+/m0/s1
InChIKeyKHXMUZIYHMUZGY-RPLLCQBOSA-N
XLogP4.09
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.57
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-4-(4-fluorophenyl)-2-[2-(morpholin-4-ylmethyl)benzoyl]-2,6-diazaspiro[4.5]decan-7-one
CID 129453846
(4R,5S)-4-(3-fluorophenyl)-2-(1-phenylcyclopentanecarbonyl)-2,6-diazaspiro[4.5]decan-7-one
CID 110148310
(4R,5S)-4-(4-fluorophenyl)-2-[1-(3-fluorophenyl)cyclopentanecarbonyl]-2,6-diazaspiro[4.5]decan-7-one
CID 110148318
(4R,5S)-2-[3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]-4-(3-fluorophenyl)-2,6-diazaspiro[4.5]decan-7-one
CID 110150884
(4R,5S)-2-[2-(2,4-difluorophenoxy)acetyl]-4-(3-methoxyphenyl)-2,6-diazaspiro[4.6]undecan-7-one
CID 92600180
(4R,5S)-2-[2-(2-fluorophenoxy)pyridine-4-carbonyl]-4-phenyl-2,6-diazaspiro[4.6]undecan-7-one
CID 129458876
(4R,5S)-4-(3,5-difluorophenyl)-2-[3-(5-methylpyrazol-1-yl)propanoyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92562784
(4R,5S)-4-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl]-2,6-diazaspiro[4.6]undecan-7-one
CID 92572954
(4R,5S)-2-(cyclopropanecarbonyl)-4-(3,4-difluorophenyl)-2,6-diazaspiro[4.5]decan-7-one
CID 92568241
(4R,5S)-4-(3-fluorophenyl)-2-[(4-fluorophenyl)methyl]-10-oxa-2,6-diazaspiro[4.6]undecan-7-one
CID 92568916
(4R,5S)-2-[(3-fluorophenyl)methylsulfonyl]-4-phenyl-2,6-diazaspiro[4.5]decan-7-one
CID 110129768
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CID 92550680

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The IUPAC name of (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one (CID 155984302) is (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one.
What is the SMILES notation for (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The canonical SMILES for (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one is O=C1CCCC[C@]2(CN(C(=O)c3ccccc3CN3CCCC3)C[C@H]2c2cccc(F)c2)N1.
What is the InChIKey of (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one?
The InChIKey is KHXMUZIYHMUZGY-RPLLCQBOSA-N. The full InChI is InChI=1S/C27H32FN3O2/c28-22-10-7-9-20(16-22)24-18-31(19-27(24)13-4-3-12-25(32)29-27)26(33)23-11-2-1-8-21(23)17-30-14-5-6-15-30/h1-2,7-11,16,24H,3-6,12-15,17-19H2,(H,29,32)/t24-,27+/m0/s1.
What are the key properties of (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one?
(4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one has a molecular weight of 449.57 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(3-fluorophenyl)-2-[2-(pyrrolidin-1-ylmethyl)benzoyl]-2,6-diazaspiro[4.6]undecan-7-one is sourced from PubChem (CID 155984302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).