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

C22H20FN3O — CID 135478190

IUPAC7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(C(C)C)cc3)=Nc3ccc(F)cc32)o1
InChIInChI=1S/C22H20FN3O/c1-13(2)15-5-7-16(8-6-15)22-24-19-10-9-17(23)12-18(19)21(25-26-22)20-11-4-14(3)27-20/h4-13H,1-3H3,(H,24,26)
InChIKeyVXJHADKPHPMTCJ-UHFFFAOYSA-N
MW361.42 g/mol
LogP5.28
Rot. Bonds3

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

7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine (PubChem CID 135478190) has the molecular formula C22H20FN3O and a molecular weight of 361.42 g/mol. Its IUPAC name is 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine
PubChem CID135478190
Molecular FormulaC22H20FN3O
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine
SMILESCc1ccc(C2=NNC(c3ccc(C(C)C)cc3)=Nc3ccc(F)cc32)o1
InChIInChI=1S/C22H20FN3O/c1-13(2)15-5-7-16(8-6-15)22-24-19-10-9-17(23)12-18(19)21(25-26-22)20-11-4-14(3)27-20/h4-13H,1-3H3,(H,24,26)
InChIKeyVXJHADKPHPMTCJ-UHFFFAOYSA-N
XLogP5.28
TPSA49.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.42
LogP ≤ 55.28
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-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine (CID 135478190) is 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine is Cc1ccc(C2=NNC(c3ccc(C(C)C)cc3)=Nc3ccc(F)cc32)o1.
What is the InChIKey of 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine?
The InChIKey is VXJHADKPHPMTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O/c1-13(2)15-5-7-16(8-6-15)22-24-19-10-9-17(23)12-18(19)21(25-26-22)20-11-4-14(3)27-20/h4-13H,1-3H3,(H,24,26).
What are the key properties of 7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine?
7-fluoro-5-(5-methylfuran-2-yl)-2-(4-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine has a molecular weight of 361.42 g/mol, XLogP of 5.28, 3 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-propan-2-ylphenyl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135478190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).