4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

C17H16F3N3O2 — CID 166844019

IUPAC4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCN1CCN(Cc2ccc(O)cc2C(F)(F)F)C(=O)c2cccnc21
InChIInChI=1S/C17H16F3N3O2/c1-22-7-8-23(16(25)13-3-2-6-21-15(13)22)10-11-4-5-12(24)9-14(11)17(18,19)20/h2-6,9,24H,7-8,10H2,1H3
InChIKeySXRPDJONOAGCMV-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.90
Rot. Bonds2

About 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one

4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (PubChem CID 166844019) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
PubChem CID166844019
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Name4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one
SMILESCN1CCN(Cc2ccc(O)cc2C(F)(F)F)C(=O)c2cccnc21
InChIInChI=1S/C17H16F3N3O2/c1-22-7-8-23(16(25)13-3-2-6-21-15(13)22)10-11-4-5-12(24)9-14(11)17(18,19)20/h2-6,9,24H,7-8,10H2,1H3
InChIKeySXRPDJONOAGCMV-UHFFFAOYSA-N
XLogP2.90
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The IUPAC name of 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one (CID 166844019) is 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one.
What is the SMILES notation for 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The canonical SMILES for 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is CN1CCN(Cc2ccc(O)cc2C(F)(F)F)C(=O)c2cccnc21.
What is the InChIKey of 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
The InChIKey is SXRPDJONOAGCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c1-22-7-8-23(16(25)13-3-2-6-21-15(13)22)10-11-4-5-12(24)9-14(11)17(18,19)20/h2-6,9,24H,7-8,10H2,1H3.
What are the key properties of 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one?
4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one has a molecular weight of 351.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]-1-methyl-2,3-dihydropyrido[2,3-e][1,4]diazepin-5-one is sourced from PubChem (CID 166844019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).