2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone

C20H21FN2O2 — CID 163390072

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(-c2ccc(F)cc2)c1)N1CCOC2CCCCC21
InChIInChI=1S/C20H21FN2O2/c21-17-7-5-14(6-8-17)15-11-16(13-22-12-15)20(24)23-9-10-25-19-4-2-1-3-18(19)23/h5-8,11-13,18-19H,1-4,9-10H2
InChIKeyUVIIFGIPRJIXGT-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.67
Rot. Bonds2

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone (PubChem CID 163390072) has the molecular formula C20H21FN2O2 and a molecular weight of 340.40 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone
PubChem CID163390072
Molecular FormulaC20H21FN2O2
Molecular Weight340.40 g/mol
Exact Mass340.16
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone
SMILESO=C(c1cncc(-c2ccc(F)cc2)c1)N1CCOC2CCCCC21
InChIInChI=1S/C20H21FN2O2/c21-17-7-5-14(6-8-17)15-11-16(13-22-12-15)20(24)23-9-10-25-19-4-2-1-3-18(19)23/h5-8,11-13,18-19H,1-4,9-10H2
InChIKeyUVIIFGIPRJIXGT-UHFFFAOYSA-N
XLogP3.67
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone (CID 163390072) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone is O=C(c1cncc(-c2ccc(F)cc2)c1)N1CCOC2CCCCC21.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone?
The InChIKey is UVIIFGIPRJIXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2/c21-17-7-5-14(6-8-17)15-11-16(13-22-12-15)20(24)23-9-10-25-19-4-2-1-3-18(19)23/h5-8,11-13,18-19H,1-4,9-10H2.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone has a molecular weight of 340.40 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[5-(4-fluorophenyl)-3-pyridinyl]methanone is sourced from PubChem (CID 163390072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).