(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C28H40FN3O3S — CID 139510231

IUPAC(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN[C@H](CCOc1ccccc1CCN1CC[C@@]2(CN(C(C)C)C(=O)[C@@H](C)O2)[C@@H](F)C1)c1cccs1
InChIInChI=1S/C28H40FN3O3S/c1-20(2)32-19-28(35-21(3)27(32)33)13-15-31(18-26(28)29)14-11-22-8-5-6-9-24(22)34-16-12-23(30-4)25-10-7-17-36-25/h5-10,17,20-21,23,26,30H,11-16,18-19H2,1-4H3/t21-,23-,26+,28-/m1/s1
InChIKeyDBVHCGALCGQCLM-FPUWTOKRSA-N
MW517.71 g/mol
LogP4.46
Rot. Bonds10

About (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 139510231) has the molecular formula C28H40FN3O3S and a molecular weight of 517.71 g/mol. Its IUPAC name is (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID139510231
Molecular FormulaC28H40FN3O3S
Molecular Weight517.71 g/mol
Exact Mass517.28
IUPAC Name(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCN[C@H](CCOc1ccccc1CCN1CC[C@@]2(CN(C(C)C)C(=O)[C@@H](C)O2)[C@@H](F)C1)c1cccs1
InChIInChI=1S/C28H40FN3O3S/c1-20(2)32-19-28(35-21(3)27(32)33)13-15-31(18-26(28)29)14-11-22-8-5-6-9-24(22)34-16-12-23(30-4)25-10-7-17-36-25/h5-10,17,20-21,23,26,30H,11-16,18-19H2,1-4H3/t21-,23-,26+,28-/m1/s1
InChIKeyDBVHCGALCGQCLM-FPUWTOKRSA-N
XLogP4.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.71
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one with MolForge

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Launch Full Analysis

Related Compounds

(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;molecular hydrogen
CID 153344588
(2R)-9-[2-(2,5-difluorophenyl)ethyl]-2-methyl-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118561089
methyl-[(3R)-3-[2-[(2S)-2-[(2R)-2-methyl-3-oxo-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]propyl]phenoxy]-3-thiophen-2-ylpropyl]carbamic acid
CID 139510055
4-ethyl-2,2-dimethyl-9-[2-[2-[(1R)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 139518653
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
N-methyl-3-[2-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527680
4,4-difluoro-1-[[2-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]methyl]piperidine
CID 99931082
N-methyl-3-piperazin-1-yl-1-thiophen-2-ylpropan-1-amine
CID 116954947
3-(2,2-difluoroethoxy)-N-methyl-1-thiophen-2-ylpropan-1-amine
CID 103149216
1-methyl-4-propan-2-yl-9-(thiophen-2-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495694
1-[2-[2-[(4,4-difluoropiperidin-1-yl)methyl]phenoxy]ethyl]-4-methylpiperazine
CID 77088646
(2R)-9-[2-(2,5-difluorophenyl)ethyl]-4-ethyl-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 118561036

Frequently Asked Questions

What is the IUPAC name of (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 139510231) is (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is CN[C@H](CCOc1ccccc1CCN1CC[C@@]2(CN(C(C)C)C(=O)[C@@H](C)O2)[C@@H](F)C1)c1cccs1.
What is the InChIKey of (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is DBVHCGALCGQCLM-FPUWTOKRSA-N. The full InChI is InChI=1S/C28H40FN3O3S/c1-20(2)32-19-28(35-21(3)27(32)33)13-15-31(18-26(28)29)14-11-22-8-5-6-9-24(22)34-16-12-23(30-4)25-10-7-17-36-25/h5-10,17,20-21,23,26,30H,11-16,18-19H2,1-4H3/t21-,23-,26+,28-/m1/s1.
What are the key properties of (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
(2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 517.71 g/mol, XLogP of 4.46, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,11S)-11-fluoro-2-methyl-9-[2-[2-[(3R)-3-(methylamino)-3-thiophen-2-ylpropoxy]phenyl]ethyl]-4-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 139510231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).