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

C20H16FN3O2 — CID 135471893

IUPAC2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C20H16FN3O2/c1-12-3-10-18(26-12)19-16-11-15(25-2)8-9-17(16)22-20(24-23-19)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,22,24)
InChIKeyDJYUNBUWZPSMEZ-UHFFFAOYSA-N
MW349.37 g/mol
LogP4.17
Rot. Bonds3

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

2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (PubChem CID 135471893) has the molecular formula C20H16FN3O2 and a molecular weight of 349.37 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
PubChem CID135471893
Molecular FormulaC20H16FN3O2
Molecular Weight349.37 g/mol
Exact Mass349.12
IUPAC Name2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine
SMILESCOc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccc(F)cc1)=N2
InChIInChI=1S/C20H16FN3O2/c1-12-3-10-18(26-12)19-16-11-15(25-2)8-9-17(16)22-20(24-23-19)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,22,24)
InChIKeyDJYUNBUWZPSMEZ-UHFFFAOYSA-N
XLogP4.17
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine (CID 135471893) is 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is COc1ccc2c(c1)C(c1ccc(C)o1)=NNC(c1ccc(F)cc1)=N2.
What is the InChIKey of 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
The InChIKey is DJYUNBUWZPSMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O2/c1-12-3-10-18(26-12)19-16-11-15(25-2)8-9-17(16)22-20(24-23-19)13-4-6-14(21)7-5-13/h3-11H,1-2H3,(H,22,24).
What are the key properties of 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine?
2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine has a molecular weight of 349.37 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-methoxy-5-(5-methylfuran-2-yl)-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135471893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).