7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine

C17H16ClFN2O — CID 171619557

IUPAC7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine
SMILESCc1cc(C2=NC(C)(C)Oc3c2ccc(Cl)c3F)cnc1C
InChIInChI=1S/C17H16ClFN2O/c1-9-7-11(8-20-10(9)2)15-12-5-6-13(18)14(19)16(12)22-17(3,4)21-15/h5-8H,1-4H3
InChIKeyXCTGGQJOCRDWEW-UHFFFAOYSA-N
MW318.78 g/mol
LogP4.46
Rot. Bonds1

About 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine

7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine (PubChem CID 171619557) has the molecular formula C17H16ClFN2O and a molecular weight of 318.78 g/mol. Its IUPAC name is 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine.

Molecular Properties

Compound Name7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine
PubChem CID171619557
Molecular FormulaC17H16ClFN2O
Molecular Weight318.78 g/mol
Exact Mass318.09
IUPAC Name7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine
SMILESCc1cc(C2=NC(C)(C)Oc3c2ccc(Cl)c3F)cnc1C
InChIInChI=1S/C17H16ClFN2O/c1-9-7-11(8-20-10(9)2)15-12-5-6-13(18)14(19)16(12)22-17(3,4)21-15/h5-8H,1-4H3
InChIKeyXCTGGQJOCRDWEW-UHFFFAOYSA-N
XLogP4.46
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine?
The IUPAC name of 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine (CID 171619557) is 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine.
What is the SMILES notation for 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine?
The canonical SMILES for 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine is Cc1cc(C2=NC(C)(C)Oc3c2ccc(Cl)c3F)cnc1C.
What is the InChIKey of 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine?
The InChIKey is XCTGGQJOCRDWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O/c1-9-7-11(8-20-10(9)2)15-12-5-6-13(18)14(19)16(12)22-17(3,4)21-15/h5-8H,1-4H3.
What are the key properties of 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine?
7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine has a molecular weight of 318.78 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-(5,6-dimethyl-3-pyridinyl)-8-fluoro-2,2-dimethyl-1,3-benzoxazine is sourced from PubChem (CID 171619557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).