(3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline

C17H15F2NO — CID 134872019

IUPAC(3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline
SMILESFC1(F)ON2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H15F2NO/c18-17(19)16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)20(15)21-17/h1-9,15-16H,10-11H2/t15-,16-/m1/s1
InChIKeyFAHJCDAVCHBNAQ-HZPDHXFCSA-N
MW287.31 g/mol
LogP4.13
Rot. Bonds1

About (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline

(3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline (PubChem CID 134872019) has the molecular formula C17H15F2NO and a molecular weight of 287.31 g/mol. Its IUPAC name is (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline.

Molecular Properties

Compound Name(3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline
PubChem CID134872019
Molecular FormulaC17H15F2NO
Molecular Weight287.31 g/mol
Exact Mass287.11
IUPAC Name(3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline
SMILESFC1(F)ON2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1
InChIInChI=1S/C17H15F2NO/c18-17(19)16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)20(15)21-17/h1-9,15-16H,10-11H2/t15-,16-/m1/s1
InChIKeyFAHJCDAVCHBNAQ-HZPDHXFCSA-N
XLogP4.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline?
The IUPAC name of (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline (CID 134872019) is (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline.
What is the SMILES notation for (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline?
The canonical SMILES for (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline is FC1(F)ON2c3ccccc3CC[C@@H]2[C@H]1c1ccccc1.
What is the InChIKey of (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline?
The InChIKey is FAHJCDAVCHBNAQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H15F2NO/c18-17(19)16(13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)20(15)21-17/h1-9,15-16H,10-11H2/t15-,16-/m1/s1.
What are the key properties of (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline?
(3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline has a molecular weight of 287.31 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR)-2,2-difluoro-3-phenyl-3,3a,4,5-tetrahydro-[1,2]oxazolo[2,3-a]quinoline is sourced from PubChem (CID 134872019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).