7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

C19H13ClFN3O — CID 135461526

IUPAC7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Cl)cc32)o1
InChIInChI=1S/C19H13ClFN3O/c1-11-2-9-17(25-11)18-15-10-13(20)5-8-16(15)22-19(24-23-18)12-3-6-14(21)7-4-12/h2-10H,1H3,(H,22,24)
InChIKeyMRYNRIXLCSXNCO-UHFFFAOYSA-N
MW353.78 g/mol
LogP4.81
Rot. Bonds2

About 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine

7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (PubChem CID 135461526) has the molecular formula C19H13ClFN3O and a molecular weight of 353.78 g/mol. Its IUPAC name is 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
PubChem CID135461526
Molecular FormulaC19H13ClFN3O
Molecular Weight353.78 g/mol
Exact Mass353.07
IUPAC Name7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Cl)cc32)o1
InChIInChI=1S/C19H13ClFN3O/c1-11-2-9-17(25-11)18-15-10-13(20)5-8-16(15)22-19(24-23-18)12-3-6-14(21)7-4-12/h2-10H,1H3,(H,22,24)
InChIKeyMRYNRIXLCSXNCO-UHFFFAOYSA-N
XLogP4.81
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (CID 135461526) is 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is Cc1ccc(C2=NNC(c3ccc(F)cc3)=Nc3ccc(Cl)cc32)o1.
What is the InChIKey of 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The InChIKey is MRYNRIXLCSXNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3O/c1-11-2-9-17(25-11)18-15-10-13(20)5-8-16(15)22-19(24-23-18)12-3-6-14(21)7-4-12/h2-10H,1H3,(H,22,24).
What are the key properties of 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine has a molecular weight of 353.78 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-fluorophenyl)-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135461526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).