(4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one

C16H19F2N3O2 — CID 131635498

IUPAC(4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2cccc(F)c2F)N1C1CCC2NCNC2C1
InChIInChI=1S/C16H19F2N3O2/c17-11-3-1-2-10(15(11)18)14-7-23-16(22)21(14)9-4-5-12-13(6-9)20-8-19-12/h1-3,9,12-14,19-20H,4-8H2/t9?,12?,13?,14-/m1/s1
InChIKeyBCAFVDYDUZUGNQ-WENFXBKJSA-N
MW323.34 g/mol
LogP1.90
Rot. Bonds2

About (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one

(4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one (PubChem CID 131635498) has the molecular formula C16H19F2N3O2 and a molecular weight of 323.34 g/mol. Its IUPAC name is (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one
PubChem CID131635498
Molecular FormulaC16H19F2N3O2
Molecular Weight323.34 g/mol
Exact Mass323.14
IUPAC Name(4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2cccc(F)c2F)N1C1CCC2NCNC2C1
InChIInChI=1S/C16H19F2N3O2/c17-11-3-1-2-10(15(11)18)14-7-23-16(22)21(14)9-4-5-12-13(6-9)20-8-19-12/h1-3,9,12-14,19-20H,4-8H2/t9?,12?,13?,14-/m1/s1
InChIKeyBCAFVDYDUZUGNQ-WENFXBKJSA-N
XLogP1.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one (CID 131635498) is (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one is O=C1OC[C@H](c2cccc(F)c2F)N1C1CCC2NCNC2C1.
What is the InChIKey of (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one?
The InChIKey is BCAFVDYDUZUGNQ-WENFXBKJSA-N. The full InChI is InChI=1S/C16H19F2N3O2/c17-11-3-1-2-10(15(11)18)14-7-23-16(22)21(14)9-4-5-12-13(6-9)20-8-19-12/h1-3,9,12-14,19-20H,4-8H2/t9?,12?,13?,14-/m1/s1.
What are the key properties of (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one?
(4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one has a molecular weight of 323.34 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2,3,3a,4,5,6,7,7a-octahydro-1H-benzimidazol-5-yl)-4-(2,3-difluorophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 131635498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).