(5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one

C20H28FN3O2 — CID 66722729

IUPAC(5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESNc1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(F)c1
InChIInChI=1S/C20H28FN3O2/c21-17-12-14(22)2-7-18(17)23-10-1-8-20(13-23)9-11-24(19(20)26)15-3-5-16(25)6-4-15/h2,7,12,15-16,25H,1,3-6,8-11,13,22H2/t15?,16?,20-/m0/s1
InChIKeyYTBPCMCNRYNEPG-PMTKGXAQSA-N
MW361.46 g/mol
LogP2.53
Rot. Bonds2

About (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one

(5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one (PubChem CID 66722729) has the molecular formula C20H28FN3O2 and a molecular weight of 361.46 g/mol. Its IUPAC name is (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
PubChem CID66722729
Molecular FormulaC20H28FN3O2
Molecular Weight361.46 g/mol
Exact Mass361.22
IUPAC Name(5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
SMILESNc1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(F)c1
InChIInChI=1S/C20H28FN3O2/c21-17-12-14(22)2-7-18(17)23-10-1-8-20(13-23)9-11-24(19(20)26)15-3-5-16(25)6-4-15/h2,7,12,15-16,25H,1,3-6,8-11,13,22H2/t15?,16?,20-/m0/s1
InChIKeyYTBPCMCNRYNEPG-PMTKGXAQSA-N
XLogP2.53
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-fluoro-4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]benzonitrile
CID 11667853
N-[3-fluoro-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]cyclopentanecarboxamide
CID 58653426
9-(2,3-difluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722474
ethyl-[3-fluoro-4-[(5S)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]phenyl]carbamic acid
CID 66722196
9-(5-fluoro-2-methylphenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722375
(5R)-9-(3-bromo-5-fluoro-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 58653472
9-(5-chloro-3-fluoro-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 66722584
(5R)-2-(4-hydroxycyclohexyl)-9-[2-(trifluoromethoxy)phenyl]-2,9-diazaspiro[4.5]decan-1-one
CID 58653502
(5R)-9-(5-amino-3-chloro-2-pyridinyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 67504327
9-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one
CID 11662551
[3-ethyl-4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-2-methylphenyl] carbamate
CID 142689608
ethyl N-[4-[2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-methylphenyl]carbamate
CID 76677787

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The IUPAC name of (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one (CID 66722729) is (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one is Nc1ccc(N2CCC[C@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(F)c1.
What is the InChIKey of (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
The InChIKey is YTBPCMCNRYNEPG-PMTKGXAQSA-N. The full InChI is InChI=1S/C20H28FN3O2/c21-17-12-14(22)2-7-18(17)23-10-1-8-20(13-23)9-11-24(19(20)26)15-3-5-16(25)6-4-15/h2,7,12,15-16,25H,1,3-6,8-11,13,22H2/t15?,16?,20-/m0/s1.
What are the key properties of (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one?
(5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one has a molecular weight of 361.46 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(4-amino-2-fluorophenyl)-2-(4-hydroxycyclohexyl)-2,9-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 66722729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).