5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine

C18H18F2N2O — CID 171619613

IUPAC5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
SMILESCc1cc(C2=NC(C)C(C)Oc3ccccc32)cnc1C(F)F
InChIInChI=1S/C18H18F2N2O/c1-10-8-13(9-21-16(10)18(19)20)17-14-6-4-5-7-15(14)23-12(3)11(2)22-17/h4-9,11-12,18H,1-3H3
InChIKeyNGTKTWRASQQHOK-UHFFFAOYSA-N
MW316.35 g/mol
LogP4.33
Rot. Bonds2

About 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine

5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine (PubChem CID 171619613) has the molecular formula C18H18F2N2O and a molecular weight of 316.35 g/mol. Its IUPAC name is 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine.

Molecular Properties

Compound Name5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
PubChem CID171619613
Molecular FormulaC18H18F2N2O
Molecular Weight316.35 g/mol
Exact Mass316.14
IUPAC Name5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
SMILESCc1cc(C2=NC(C)C(C)Oc3ccccc32)cnc1C(F)F
InChIInChI=1S/C18H18F2N2O/c1-10-8-13(9-21-16(10)18(19)20)17-14-6-4-5-7-15(14)23-12(3)11(2)22-17/h4-9,11-12,18H,1-3H3
InChIKeyNGTKTWRASQQHOK-UHFFFAOYSA-N
XLogP4.33
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The IUPAC name of 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine (CID 171619613) is 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine.
What is the SMILES notation for 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The canonical SMILES for 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine is Cc1cc(C2=NC(C)C(C)Oc3ccccc32)cnc1C(F)F.
What is the InChIKey of 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine?
The InChIKey is NGTKTWRASQQHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O/c1-10-8-13(9-21-16(10)18(19)20)17-14-6-4-5-7-15(14)23-12(3)11(2)22-17/h4-9,11-12,18H,1-3H3.
What are the key properties of 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine?
5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine has a molecular weight of 316.35 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine is sourced from PubChem (CID 171619613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).