5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride

C23H30ClF2N3O6 — CID 175202455

IUPAC5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride
SMILESCl.N[C@@H](c1cc(OC2CCOCC2)ccc1F)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C23H29F2N3O6.ClH/c24-18-2-1-15(34-14-5-9-33-10-6-14)11-16(18)20(26)19(25)12-17-21(29)27-23(31)28(22(17)30)13-3-7-32-8-4-13;/h1-2,11,13-14,17,19-20H,3-10,12,26H2,(H,27,29,31);1H/t17?,19-,20-;/m0./s1
InChIKeyPPLDPTFCMKQLOD-MFASIEQFSA-N
MW517.96 g/mol
LogP2.41
Rot. Bonds7

About 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride

5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride (PubChem CID 175202455) has the molecular formula C23H30ClF2N3O6 and a molecular weight of 517.96 g/mol. Its IUPAC name is 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride.

Molecular Properties

Compound Name5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride
PubChem CID175202455
Molecular FormulaC23H30ClF2N3O6
Molecular Weight517.96 g/mol
Exact Mass517.18
IUPAC Name5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride
SMILESCl.N[C@@H](c1cc(OC2CCOCC2)ccc1F)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C23H29F2N3O6.ClH/c24-18-2-1-15(34-14-5-9-33-10-6-14)11-16(18)20(26)19(25)12-17-21(29)27-23(31)28(22(17)30)13-3-7-32-8-4-13;/h1-2,11,13-14,17,19-20H,3-10,12,26H2,(H,27,29,31);1H/t17?,19-,20-;/m0./s1
InChIKeyPPLDPTFCMKQLOD-MFASIEQFSA-N
XLogP2.41
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.96
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride with MolForge

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Related Compounds

tert-butyl-[[(1S,2S)-2-fluoro-1-[2-fluoro-5-(oxan-4-yloxy)phenyl]-3-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium
CID 175215050
(R)-N-[(1S,2S)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide
CID 163210701
5-[(2S,3S)-3-amino-2-fluoro-3-(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride
CID 175229786
(R)-N-[(1S,2R)-1-(5-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]-2-methylpropane-2-sulfinamide
CID 163210714
tert-butyl-[[(1S,2R)-2-fluoro-1-[2-fluoro-5-[(3S)-oxolan-3-yl]oxyphenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-oxidosulfanium
CID 175215045
[[(1S,2R)-1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-tert-butyl-oxidosulfanium
CID 175202386
3-(ethylamino)-6-(oxan-4-yloxy)-1,3-dihydroindol-2-one
CID 63369981
(R)-N-[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]-2-methylpropane-2-sulfinamide
CID 169081097
6-(oxan-4-yloxy)-3-(propylamino)-1,3-dihydroindol-2-one
CID 63370006
2-fluoro-4-(oxolan-3-yloxy)benzaldehyde
CID 142441431
N-[(1S,2R)-2-fluoro-1-(2-fluoro-5-methylphenyl)-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]-2-methylpropane-2-sulfinamide
CID 146586168
[[1-(4-bromo-2-fluorophenyl)-2-fluoro-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-3-oxopropyl]amino]-tert-butyl-oxidosulfanium
CID 175209176

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride?
The IUPAC name of 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride (CID 175202455) is 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride.
What is the SMILES notation for 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride?
The canonical SMILES for 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride is Cl.N[C@@H](c1cc(OC2CCOCC2)ccc1F)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O.
What is the InChIKey of 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride?
The InChIKey is PPLDPTFCMKQLOD-MFASIEQFSA-N. The full InChI is InChI=1S/C23H29F2N3O6.ClH/c24-18-2-1-15(34-14-5-9-33-10-6-14)11-16(18)20(26)19(25)12-17-21(29)27-23(31)28(22(17)30)13-3-7-32-8-4-13;/h1-2,11,13-14,17,19-20H,3-10,12,26H2,(H,27,29,31);1H/t17?,19-,20-;/m0./s1.
What are the key properties of 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride?
5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride has a molecular weight of 517.96 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S)-3-amino-2-fluoro-3-[2-fluoro-5-(oxan-4-yloxy)phenyl]propyl]-1-(oxan-4-yl)-1,3-diazinane-2,4,6-trione;hydrochloride is sourced from PubChem (CID 175202455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).