[3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone

C24H30FN3O2 — CID 164692352

IUPAC[3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
SMILESCN1CC[C@H](O)[C@@]2(CCCN(C(=O)c3cccc(NCc4ccc(F)cc4)c3)C2)C1
InChIInChI=1S/C24H30FN3O2/c1-27-13-10-22(29)24(16-27)11-3-12-28(17-24)23(30)19-4-2-5-21(14-19)26-15-18-6-8-20(25)9-7-18/h2,4-9,14,22,26,29H,3,10-13,15-17H2,1H3/t22-,24-/m0/s1
InChIKeySIAIOUOUDYCHGV-UPVQGACJSA-N
MW411.52 g/mol
LogP3.36
Rot. Bonds4

About [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone

[3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone (PubChem CID 164692352) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone.

Molecular Properties

Compound Name[3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
PubChem CID164692352
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC Name[3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
SMILESCN1CC[C@H](O)[C@@]2(CCCN(C(=O)c3cccc(NCc4ccc(F)cc4)c3)C2)C1
InChIInChI=1S/C24H30FN3O2/c1-27-13-10-22(29)24(16-27)11-3-12-28(17-24)23(30)19-4-2-5-21(14-19)26-15-18-6-8-20(25)9-7-18/h2,4-9,14,22,26,29H,3,10-13,15-17H2,1H3/t22-,24-/m0/s1
InChIKeySIAIOUOUDYCHGV-UPVQGACJSA-N
XLogP3.36
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate
CID 165421124
[3-(dimethylamino)phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164699031
2-(4-fluoroanilino)-1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]ethanone
CID 164689214
[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 164696167
(6-fluoro-2-methylquinolin-4-yl)-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164693939
(4-ethoxyphenyl)-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164697904
[3-[(3-fluorophenyl)methylamino]phenyl]-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 95175600
(3R)-N-benzyl-1-(3-fluorobenzoyl)-3-methylpiperidine-3-carboxamide
CID 95087628
(2,4-difluoro-3-methoxyphenyl)-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164699456
3-[(4-fluorophenyl)methylamino]benzamide
CID 28650463
tert-butyl N-[3-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]carbamate
CID 35368095
1-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]-2-phenylsulfanylethanone
CID 164691764

Frequently Asked Questions

What is the IUPAC name of [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The IUPAC name of [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone (CID 164692352) is [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone.
What is the SMILES notation for [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The canonical SMILES for [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone is CN1CC[C@H](O)[C@@]2(CCCN(C(=O)c3cccc(NCc4ccc(F)cc4)c3)C2)C1.
What is the InChIKey of [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The InChIKey is SIAIOUOUDYCHGV-UPVQGACJSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-27-13-10-22(29)24(16-27)11-3-12-28(17-24)23(30)19-4-2-5-21(14-19)26-15-18-6-8-20(25)9-7-18/h2,4-9,14,22,26,29H,3,10-13,15-17H2,1H3/t22-,24-/m0/s1.
What are the key properties of [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
[3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone has a molecular weight of 411.52 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-fluorophenyl)methylamino]phenyl]-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone is sourced from PubChem (CID 164692352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).