7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine

C23H21FN4O — CID 135471057

IUPAC7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCC(C)COc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C23H21FN4O/c1-15(2)14-29-19-6-3-16(4-7-19)22-20-13-18(24)5-8-21(20)26-23(28-27-22)17-9-11-25-12-10-17/h3-13,15H,14H2,1-2H3,(H,26,28)
InChIKeyGXNSRRVQGUQHKE-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.69
Rot. Bonds5

About 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine

7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine (PubChem CID 135471057) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
PubChem CID135471057
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
SMILESCC(C)COc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(F)cc32)cc1
InChIInChI=1S/C23H21FN4O/c1-15(2)14-29-19-6-3-16(4-7-19)22-20-13-18(24)5-8-21(20)26-23(28-27-22)17-9-11-25-12-10-17/h3-13,15H,14H2,1-2H3,(H,26,28)
InChIKeyGXNSRRVQGUQHKE-UHFFFAOYSA-N
XLogP4.69
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine with MolForge

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Related Compounds

7-ethoxy-2-(4-fluorophenyl)-5-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135515843
7-fluoro-2-(4-fluorophenyl)-5-(4-propoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135527519
7-ethoxy-5-(4-propoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135471040
5-(4-fluorophenyl)-7-methoxy-2-(4-methoxyphenyl)-3H-1,3,4-benzotriazepine
CID 135452661
5-(4-ethoxyphenyl)-7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepine
CID 135463773
7-bromo-5-(4-methoxyphenyl)-2-pyridin-4-yl-3H-1,3,4-benzotriazepine
CID 135425600
7-ethoxy-2-(4-fluorophenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135471038
4-(7-methoxy-2-pyridin-4-yl-3H-1,3,4-benzotriazepin-5-yl)-N,N-dimethylaniline
CID 135465324
2-(4-chlorophenyl)-7-fluoro-5-phenyl-3H-1,3,4-benzotriazepine
CID 135403299
7-fluoro-2-phenyl-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135506321
7-ethoxy-2-(4-ethoxyphenyl)-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135478189
2-(4-chlorophenyl)-7-fluoro-5-pyridin-3-yl-3H-1,3,4-benzotriazepine
CID 135425839

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine (CID 135471057) is 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine is CC(C)COc1ccc(C2=NNC(c3ccncc3)=Nc3ccc(F)cc32)cc1.
What is the InChIKey of 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
The InChIKey is GXNSRRVQGUQHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-15(2)14-29-19-6-3-16(4-7-19)22-20-13-18(24)5-8-21(20)26-23(28-27-22)17-9-11-25-12-10-17/h3-13,15H,14H2,1-2H3,(H,26,28).
What are the key properties of 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine?
7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine has a molecular weight of 388.45 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[4-(2-methylpropoxy)phenyl]-2-pyridin-4-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135471057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).