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

C20H24ClF2N3O5 — CID 175229786

IUPAC5-[(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
SMILESCl.N[C@@H](c1cc2c(cc1F)CCO2)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C20H23F2N3O5.ClH/c21-14-7-10-1-6-30-16(10)9-12(14)17(23)15(22)8-13-18(26)24-20(28)25(19(13)27)11-2-4-29-5-3-11;/h7,9,11,13,15,17H,1-6,8,23H2,(H,24,26,28);1H/t13?,15-,17-;/m0./s1
InChIKeyYJDKHMOGSRXTHY-CGYMPIKTSA-N
MW459.88 g/mol
LogP1.78
Rot. Bonds5

About 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

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 (PubChem CID 175229786) has the molecular formula C20H24ClF2N3O5 and a molecular weight of 459.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID175229786
Molecular FormulaC20H24ClF2N3O5
Molecular Weight459.88 g/mol
Exact Mass459.14
IUPAC Name5-[(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
SMILESCl.N[C@@H](c1cc2c(cc1F)CCO2)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O
InChIInChI=1S/C20H23F2N3O5.ClH/c21-14-7-10-1-6-30-16(10)9-12(14)17(23)15(22)8-13-18(26)24-20(28)25(19(13)27)11-2-4-29-5-3-11;/h7,9,11,13,15,17H,1-6,8,23H2,(H,24,26,28);1H/t13?,15-,17-;/m0./s1
InChIKeyYJDKHMOGSRXTHY-CGYMPIKTSA-N
XLogP1.78
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.88
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
[[(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
(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,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
tert-butyl-[[1-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]-3-[1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]propyl]amino]-oxidosulfanium
CID 175215019
tert-butyl-[[(1S)-6-fluoro-1-[2-[(5R)-1-(oxan-4-yl)-2,4,6-trioxo-1,3-diazinan-5-yl]-2-oxoethyl]-2,3-dihydroinden-1-yl]amino]-oxidosulfanium
CID 175239230
2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
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-(2-aminopropyl)-4-(2,3-dihydro-1-benzofuran-5-yl)imidazolidin-2-one
CID 116978412
1-[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]ethanamine
CID 63596533
(1R)-2-cyclopropyl-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine;hydrochloride
CID 171202488
4-amino-9-fluoro-2,3,4,6-tetrahydro-1,6-benzoxazocin-5-one
CID 117246884

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.N[C@@H](c1cc2c(cc1F)CCO2)[C@@H](F)CC1C(=O)NC(=O)N(C2CCOCC2)C1=O.
What is the InChIKey of 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?
The InChIKey is YJDKHMOGSRXTHY-CGYMPIKTSA-N. The full InChI is InChI=1S/C20H23F2N3O5.ClH/c21-14-7-10-1-6-30-16(10)9-12(14)17(23)15(22)8-13-18(26)24-20(28)25(19(13)27)11-2-4-29-5-3-11;/h7,9,11,13,15,17H,1-6,8,23H2,(H,24,26,28);1H/t13?,15-,17-;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 459.88 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175229786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).