CID 145494795

C16H19BFN3O9 — CID 145494795

IUPAC—
SMILES[B]C1(O)CN(c2ccc(N3CC(C(O)(O)NC(C)=O)OC3=O)cc2F)CC(O)(O)O1
InChIInChI=1S/C16H19BFN3O9/c1-8(22)19-16(27,28)12-5-21(13(23)29-12)9-2-3-11(10(18)4-9)20-6-14(17,24)30-15(25,26)7-20/h2-4,12,24-28H,5-7H2,1H3,(H,19,22)
InChIKeyJRLWSYNDXNAQPK-UHFFFAOYSA-N
MW427.15 g/mol
LogP-2.79
Rot. Bonds4

About CID 145494795

CID 145494795 (PubChem CID 145494795) has the molecular formula C16H19BFN3O9 and a molecular weight of 427.15 g/mol.

Molecular Properties

Compound NameCID 145494795
PubChem CID145494795
Molecular FormulaC16H19BFN3O9
Molecular Weight427.15 g/mol
Exact Mass427.12
IUPAC Name—
SMILES[B]C1(O)CN(c2ccc(N3CC(C(O)(O)NC(C)=O)OC3=O)cc2F)CC(O)(O)O1
InChIInChI=1S/C16H19BFN3O9/c1-8(22)19-16(27,28)12-5-21(13(23)29-12)9-2-3-11(10(18)4-9)20-6-14(17,24)30-15(25,26)7-20/h2-4,12,24-28H,5-7H2,1H3,(H,19,22)
InChIKeyJRLWSYNDXNAQPK-UHFFFAOYSA-N
XLogP-2.79
TPSA172.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.15
LogP ≤ 5-2.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethane;5-ethyl-3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 143914751
ethane;N-[[3-[3-fluoro-4-(2,2,6,6-tetrahydroxymorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 145494793
N-[[3-[4-(3,3-dimethyl-2-oxoazetidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67692426
N-[[(5S)-3-[4-(3a,6a-dimethyl-2-oxo-1,3,4,6-tetrahydropyrrolo[3,4-d]imidazol-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155725001
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-[3-(difluoromethylidene)azetidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70196493
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
N-[[(5S)-3-[3-fluoro-4-(2-methyl-6-azaspiro[2.5]octan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70883888
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
N-[[(5S)-3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 15381194

Frequently Asked Questions

What is the IUPAC name of CID 145494795?
The IUPAC name of CID 145494795 (CID 145494795) is not available.
What is the SMILES notation for CID 145494795?
The canonical SMILES for CID 145494795 is [B]C1(O)CN(c2ccc(N3CC(C(O)(O)NC(C)=O)OC3=O)cc2F)CC(O)(O)O1.
What is the InChIKey of CID 145494795?
The InChIKey is JRLWSYNDXNAQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BFN3O9/c1-8(22)19-16(27,28)12-5-21(13(23)29-12)9-2-3-11(10(18)4-9)20-6-14(17,24)30-15(25,26)7-20/h2-4,12,24-28H,5-7H2,1H3,(H,19,22).
What are the key properties of CID 145494795?
CID 145494795 has a molecular weight of 427.15 g/mol, XLogP of -2.79, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145494795 is sourced from PubChem (CID 145494795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).