4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one

C15H9ClF3N3O2 — CID 1472999

IUPAC4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one
SMILESCC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)c2ccccc2O1
InChIInChI=1S/C15H9ClF3N3O2/c1-8-21-22(14(23)10-4-2-3-5-12(10)24-8)13-11(16)6-9(7-20-13)15(17,18)19/h2-7H,1H3
InChIKeyCXCUUVINQVDKEC-UHFFFAOYSA-N
MW355.70 g/mol
LogP4.13
Rot. Bonds1

About 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one

4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one (PubChem CID 1472999) has the molecular formula C15H9ClF3N3O2 and a molecular weight of 355.70 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one
PubChem CID1472999
Molecular FormulaC15H9ClF3N3O2
Molecular Weight355.70 g/mol
Exact Mass355.03
IUPAC Name4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one
SMILESCC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)c2ccccc2O1
InChIInChI=1S/C15H9ClF3N3O2/c1-8-21-22(14(23)10-4-2-3-5-12(10)24-8)13-11(16)6-9(7-20-13)15(17,18)19/h2-7H,1H3
InChIKeyCXCUUVINQVDKEC-UHFFFAOYSA-N
XLogP4.13
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.70
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one (CID 1472999) is 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one is CC1=NN(c2ncc(C(F)(F)F)cc2Cl)C(=O)c2ccccc2O1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one?
The InChIKey is CXCUUVINQVDKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3N3O2/c1-8-21-22(14(23)10-4-2-3-5-12(10)24-8)13-11(16)6-9(7-20-13)15(17,18)19/h2-7H,1H3.
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one?
4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one has a molecular weight of 355.70 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methyl-1,3,4-benzoxadiazepin-5-one is sourced from PubChem (CID 1472999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).