2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one

C12H5ClF3N3O2 — CID 118716134

IUPAC2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2Oc2nc(Cl)ncc21
InChIInChI=1S/C12H5ClF3N3O2/c13-11-17-4-6-9(20)18-7-3-5(12(14,15)16)1-2-8(7)21-10(6)19-11/h1-4H,(H,18,20)
InChIKeyNHIREMMMWFJXOB-UHFFFAOYSA-N
MW315.64 g/mol
LogP3.51
Rot. Bonds

About 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one

2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one (PubChem CID 118716134) has the molecular formula C12H5ClF3N3O2 and a molecular weight of 315.64 g/mol. Its IUPAC name is 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one.

Molecular Properties

Compound Name2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one
PubChem CID118716134
Molecular FormulaC12H5ClF3N3O2
Molecular Weight315.64 g/mol
Exact Mass315.00
IUPAC Name2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one
SMILESO=C1Nc2cc(C(F)(F)F)ccc2Oc2nc(Cl)ncc21
InChIInChI=1S/C12H5ClF3N3O2/c13-11-17-4-6-9(20)18-7-3-5(12(14,15)16)1-2-8(7)21-10(6)19-11/h1-4H,(H,18,20)
InChIKeyNHIREMMMWFJXOB-UHFFFAOYSA-N
XLogP3.51
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one?
The IUPAC name of 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one (CID 118716134) is 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one.
What is the SMILES notation for 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one?
The canonical SMILES for 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one is O=C1Nc2cc(C(F)(F)F)ccc2Oc2nc(Cl)ncc21.
What is the InChIKey of 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one?
The InChIKey is NHIREMMMWFJXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF3N3O2/c13-11-17-4-6-9(20)18-7-3-5(12(14,15)16)1-2-8(7)21-10(6)19-11/h1-4H,(H,18,20).
What are the key properties of 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one?
2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one has a molecular weight of 315.64 g/mol, XLogP of 3.51, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-(trifluoromethyl)-6H-pyrimido[4,5-b][1,5]benzoxazepin-5-one is sourced from PubChem (CID 118716134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).