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

C19H14FN3O — CID 135525808

IUPAC7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccccc3)=Nc3ccc(F)cc32)o1
InChIInChI=1S/C19H14FN3O/c1-12-7-10-17(24-12)18-15-11-14(20)8-9-16(15)21-19(23-22-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,23)
InChIKeyPMPFEVGPZAHXHV-UHFFFAOYSA-N
MW319.34 g/mol
LogP4.16
Rot. Bonds2

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

7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine (PubChem CID 135525808) has the molecular formula C19H14FN3O and a molecular weight of 319.34 g/mol. Its IUPAC name is 7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine
PubChem CID135525808
Molecular FormulaC19H14FN3O
Molecular Weight319.34 g/mol
Exact Mass319.11
IUPAC Name7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccccc3)=Nc3ccc(F)cc32)o1
InChIInChI=1S/C19H14FN3O/c1-12-7-10-17(24-12)18-15-11-14(20)8-9-16(15)21-19(23-22-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,23)
InChIKeyPMPFEVGPZAHXHV-UHFFFAOYSA-N
XLogP4.16
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 54.16
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-phenyl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine (CID 135525808) is 7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine is Cc1ccc(C2=NNC(c3ccccc3)=Nc3ccc(F)cc32)o1.
What is the InChIKey of 7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine?
The InChIKey is PMPFEVGPZAHXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O/c1-12-7-10-17(24-12)18-15-11-14(20)8-9-16(15)21-19(23-22-18)13-5-3-2-4-6-13/h2-11H,1H3,(H,21,23).
What are the key properties of 7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine?
7-fluoro-5-(5-methylfuran-2-yl)-2-phenyl-3H-1,3,4-benzotriazepine has a molecular weight of 319.34 g/mol, XLogP of 4.16, 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-phenyl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135525808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).