(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

C28H42FN3O3S — CID 153344588

IUPAC(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
SMILESCNCC[C@@H](Oc1ccccc1CCN1CC[C@@]2(CN(C(C)C)C(=O)[C@@H](C)O2)[C@@H](F)C1)c1cccs1.[H][H]
InChIInChI=1S/C28H40FN3O3S.H2/c1-20(2)32-19-28(35-21(3)27(32)33)13-16-31(18-26(28)29)15-12-22-8-5-6-9-23(22)34-24(11-14-30-4)25-10-7-17-36-25;/h5-10,17,20-21,24,26,30H,11-16,18-19H2,1-4H3;1H/t21-,24-,26+,28-;/m1./s1
InChIKeyFUGRRHWANNLLOW-AZJXGHLGSA-N
MW519.73 g/mol
LogP4.70
Rot. Bonds10

About (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

(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 (PubChem CID 153344588) has the molecular formula C28H42FN3O3S and a molecular weight of 519.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID153344588
Molecular FormulaC28H42FN3O3S
Molecular Weight519.73 g/mol
Exact Mass519.29
IUPAC Name(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
SMILESCNCC[C@@H](Oc1ccccc1CCN1CC[C@@]2(CN(C(C)C)C(=O)[C@@H](C)O2)[C@@H](F)C1)c1cccs1.[H][H]
InChIInChI=1S/C28H40FN3O3S.H2/c1-20(2)32-19-28(35-21(3)27(32)33)13-16-31(18-26(28)29)15-12-22-8-5-6-9-23(22)34-24(11-14-30-4)25-10-7-17-36-25;/h5-10,17,20-21,24,26,30H,11-16,18-19H2,1-4H3;1H/t21-,24-,26+,28-;/m1./s1
InChIKeyFUGRRHWANNLLOW-AZJXGHLGSA-N
XLogP4.70
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
N-methyl-3-[2-[2-(4-methylpiperazin-1-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146309029
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-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527680
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
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
[1-[[2-[3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-4-phenylpiperidin-4-yl]methanol
CID 146308829
3-[2-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenoxy]-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 146308662
N-methyl-3-[2-[(4-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 146308767
(3R)-3-(1,3-benzodioxol-4-yloxy)-N-methyl-3-thiophen-2-ylpropan-1-amine;benzoic acid
CID 71582178
N-methyl-3-[2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 139527677
1-[[2-[3-(ethylamino)-1-thiophen-2-ylpropoxy]phenyl]methyl]-N,N-dimethyl-4-phenylpiperidin-4-amine
CID 138723905

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNCC[C@@H](Oc1ccccc1CCN1CC[C@@]2(CN(C(C)C)C(=O)[C@@H](C)O2)[C@@H](F)C1)c1cccs1.[H][H].
What is the InChIKey of (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?
The InChIKey is FUGRRHWANNLLOW-AZJXGHLGSA-N. The full InChI is InChI=1S/C28H40FN3O3S.H2/c1-20(2)32-19-28(35-21(3)27(32)33)13-16-31(18-26(28)29)15-12-22-8-5-6-9-23(22)34-24(11-14-30-4)25-10-7-17-36-25;/h5-10,17,20-21,24,26,30H,11-16,18-19H2,1-4H3;1H/t21-,24-,26+,28-;/m1./s1.
What are the key properties of (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?
(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 has a molecular weight of 519.73 g/mol, XLogP of 4.70, 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-[(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 is sourced from PubChem (CID 153344588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).