2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol

C16H14F3N3O — CID 102087034

IUPAC2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol
SMILESCc1ccc(C2=Nc3cccnc3NC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H14F3N3O/c1-10-4-6-11(7-5-10)13-9-15(23,16(17,18)19)22-14-12(21-13)3-2-8-20-14/h2-8,23H,9H2,1H3,(H,20,22)
InChIKeyORNAFKFFAFZXSD-UHFFFAOYSA-N
MW321.30 g/mol
LogP3.58
Rot. Bonds1

About 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol

2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol (PubChem CID 102087034) has the molecular formula C16H14F3N3O and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol
PubChem CID102087034
Molecular FormulaC16H14F3N3O
Molecular Weight321.30 g/mol
Exact Mass321.11
IUPAC Name2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol
SMILESCc1ccc(C2=Nc3cccnc3NC(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C16H14F3N3O/c1-10-4-6-11(7-5-10)13-9-15(23,16(17,18)19)22-14-12(21-13)3-2-8-20-14/h2-8,23H,9H2,1H3,(H,20,22)
InChIKeyORNAFKFFAFZXSD-UHFFFAOYSA-N
XLogP3.58
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol?
The IUPAC name of 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol (CID 102087034) is 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol.
What is the SMILES notation for 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol?
The canonical SMILES for 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol is Cc1ccc(C2=Nc3cccnc3NC(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol?
The InChIKey is ORNAFKFFAFZXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O/c1-10-4-6-11(7-5-10)13-9-15(23,16(17,18)19)22-14-12(21-13)3-2-8-20-14/h2-8,23H,9H2,1H3,(H,20,22).
What are the key properties of 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol?
2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol has a molecular weight of 321.30 g/mol, XLogP of 3.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-(trifluoromethyl)-3,5-dihydropyrido[2,3-b][1,4]diazepin-4-ol is sourced from PubChem (CID 102087034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).