(5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

C22H24FN3O3 — CID 91257464

IUPAC(5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1ccc(N2C[C@@H]3C(NCc4ccccc4)[C@@H]3C2)c(F)c1
InChIInChI=1S/C22H24FN3O3/c23-19-8-15(26-10-16(13-27)29-22(26)28)6-7-20(19)25-11-17-18(12-25)21(17)24-9-14-4-2-1-3-5-14/h1-8,16-18,21,24,27H,9-13H2/t16-,17-,18+,21?/m1/s1
InChIKeyDPPCXSSPDXDFIZ-BGRXAOQBSA-N
MW397.45 g/mol
LogP2.37
Rot. Bonds6

About (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one

(5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (PubChem CID 91257464) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
PubChem CID91257464
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name(5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CO)CN1c1ccc(N2C[C@@H]3C(NCc4ccccc4)[C@@H]3C2)c(F)c1
InChIInChI=1S/C22H24FN3O3/c23-19-8-15(26-10-16(13-27)29-22(26)28)6-7-20(19)25-11-17-18(12-25)21(17)24-9-14-4-2-1-3-5-14/h1-8,16-18,21,24,27H,9-13H2/t16-,17-,18+,21?/m1/s1
InChIKeyDPPCXSSPDXDFIZ-BGRXAOQBSA-N
XLogP2.37
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one with MolForge

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Related Compounds

N-[[(5S)-3-[4-[6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylsulfanyl]acetamide
CID 87990767
(5R)-3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 101167179
3-[4-(2,5-dihydropyrrol-1-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 123927196
(5R)-3-[3-fluoro-4-[(1S,5R)-6-(methoxymethyl)-3-azabicyclo[3.1.0]hexan-3-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 20788884
3-[3-fluoro-4-(3-methoxyazetidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70196444
3-[3-fluoro-4-(4-oxopiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 68698798
3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54334011
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
3-[3-fluoro-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 126496189
(5R)-3-(3-fluoro-4-spiro[1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5,2'-1,3-dioxolane]-2-ylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 71182943
[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]boronic acid;methane
CID 145042333

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one (CID 91257464) is (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](CO)CN1c1ccc(N2C[C@@H]3C(NCc4ccccc4)[C@@H]3C2)c(F)c1.
What is the InChIKey of (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is DPPCXSSPDXDFIZ-BGRXAOQBSA-N. The full InChI is InChI=1S/C22H24FN3O3/c23-19-8-15(26-10-16(13-27)29-22(26)28)6-7-20(19)25-11-17-18(12-25)21(17)24-9-14-4-2-1-3-5-14/h1-8,16-18,21,24,27H,9-13H2/t16-,17-,18+,21?/m1/s1.
What are the key properties of (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one?
(5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 397.45 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[(1R,5S)-6-(benzylamino)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 91257464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).