2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol

C21H21N3O — CID 134809315

IUPAC2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol
SMILESOc1ccccc1CN1CCNc2cc(-c3ccccc3)ncc2C1
InChIInChI=1S/C21H21N3O/c25-21-9-5-4-8-17(21)14-24-11-10-22-20-12-19(23-13-18(20)15-24)16-6-2-1-3-7-16/h1-9,12-13,22,25H,10-11,14-15H2
InChIKeyQQHPLHXRFNVXQH-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.88
Rot. Bonds3

About 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol

2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol (PubChem CID 134809315) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol
PubChem CID134809315
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol
SMILESOc1ccccc1CN1CCNc2cc(-c3ccccc3)ncc2C1
InChIInChI=1S/C21H21N3O/c25-21-9-5-4-8-17(21)14-24-11-10-22-20-12-19(23-13-18(20)15-24)16-6-2-1-3-7-16/h1-9,12-13,22,25H,10-11,14-15H2
InChIKeyQQHPLHXRFNVXQH-UHFFFAOYSA-N
XLogP3.88
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol?
The IUPAC name of 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol (CID 134809315) is 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol.
What is the SMILES notation for 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol?
The canonical SMILES for 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol is Oc1ccccc1CN1CCNc2cc(-c3ccccc3)ncc2C1.
What is the InChIKey of 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol?
The InChIKey is QQHPLHXRFNVXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c25-21-9-5-4-8-17(21)14-24-11-10-22-20-12-19(23-13-18(20)15-24)16-6-2-1-3-7-16/h1-9,12-13,22,25H,10-11,14-15H2.
What are the key properties of 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol?
2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol has a molecular weight of 331.42 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol is sourced from PubChem (CID 134809315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).