7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine

C20H16FN3O — CID 135525809

IUPAC7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(C)o3)=NN2)cc1
InChIInChI=1S/C20H16FN3O/c1-12-3-6-14(7-4-12)20-22-17-9-8-15(21)11-16(17)19(23-24-20)18-10-5-13(2)25-18/h3-11H,1-2H3,(H,22,24)
InChIKeyCMOZAKAYQSXXTL-UHFFFAOYSA-N
MW333.37 g/mol
LogP4.47
Rot. Bonds2

About 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine

7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135525809) has the molecular formula C20H16FN3O and a molecular weight of 333.37 g/mol. Its IUPAC name is 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135525809
Molecular FormulaC20H16FN3O
Molecular Weight333.37 g/mol
Exact Mass333.13
IUPAC Name7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(C)o3)=NN2)cc1
InChIInChI=1S/C20H16FN3O/c1-12-3-6-14(7-4-12)20-22-17-9-8-15(21)11-16(17)19(23-24-20)18-10-5-13(2)25-18/h3-11H,1-2H3,(H,22,24)
InChIKeyCMOZAKAYQSXXTL-UHFFFAOYSA-N
XLogP4.47
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine (CID 135525809) is 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is Cc1ccc(C2=Nc3ccc(F)cc3C(c3ccc(C)o3)=NN2)cc1.
What is the InChIKey of 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is CMOZAKAYQSXXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O/c1-12-3-6-14(7-4-12)20-22-17-9-8-15(21)11-16(17)19(23-24-20)18-10-5-13(2)25-18/h3-11H,1-2H3,(H,22,24).
What are the key properties of 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine?
7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 333.37 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-methylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135525809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).