2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

C22H23F2N5O2 — CID 45166097

IUPAC2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccccc1O)CC2
InChIInChI=1S/C22H23F2N5O2/c1-14(25-22(31)17-12-16(23)6-7-18(17)24)21-27-26-20-8-9-28(10-11-29(20)21)13-15-4-2-3-5-19(15)30/h2-7,12,14,30H,8-11,13H2,1H3,(H,25,31)
InChIKeyOWTXFOCBTCBOEY-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.81
Rot. Bonds5

About 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide

2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (PubChem CID 45166097) has the molecular formula C22H23F2N5O2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
PubChem CID45166097
Molecular FormulaC22H23F2N5O2
Molecular Weight427.46 g/mol
Exact Mass427.18
IUPAC Name2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
SMILESCC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccccc1O)CC2
InChIInChI=1S/C22H23F2N5O2/c1-14(25-22(31)17-12-16(23)6-7-18(17)24)21-27-26-20-8-9-28(10-11-29(20)21)13-15-4-2-3-5-19(15)30/h2-7,12,14,30H,8-11,13H2,1H3,(H,25,31)
InChIKeyOWTXFOCBTCBOEY-UHFFFAOYSA-N
XLogP2.81
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The IUPAC name of 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide (CID 45166097) is 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide.
What is the SMILES notation for 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The canonical SMILES for 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is CC(NC(=O)c1cc(F)ccc1F)c1nnc2n1CCN(Cc1ccccc1O)CC2.
What is the InChIKey of 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
The InChIKey is OWTXFOCBTCBOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5O2/c1-14(25-22(31)17-12-16(23)6-7-18(17)24)21-27-26-20-8-9-28(10-11-29(20)21)13-15-4-2-3-5-19(15)30/h2-7,12,14,30H,8-11,13H2,1H3,(H,25,31).
What are the key properties of 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide?
2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide has a molecular weight of 427.46 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-[1-[7-[(2-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide is sourced from PubChem (CID 45166097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).