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

C22H23N3O2 — CID 134805996

IUPAC2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol
SMILESCOc1ccc(CN2CCNc3cc(-c4ccccc4)ncc3C2)cc1O
InChIInChI=1S/C22H23N3O2/c1-27-22-8-7-16(11-21(22)26)14-25-10-9-23-20-12-19(24-13-18(20)15-25)17-5-3-2-4-6-17/h2-8,11-13,23,26H,9-10,14-15H2,1H3
InChIKeyZAGLUJDUMLFKPS-UHFFFAOYSA-N
MW361.45 g/mol
LogP3.89
Rot. Bonds4

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

2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol (PubChem CID 134805996) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol
PubChem CID134805996
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol
SMILESCOc1ccc(CN2CCNc3cc(-c4ccccc4)ncc3C2)cc1O
InChIInChI=1S/C22H23N3O2/c1-27-22-8-7-16(11-21(22)26)14-25-10-9-23-20-12-19(24-13-18(20)15-25)17-5-3-2-4-6-17/h2-8,11-13,23,26H,9-10,14-15H2,1H3
InChIKeyZAGLUJDUMLFKPS-UHFFFAOYSA-N
XLogP3.89
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol?
The IUPAC name of 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol (CID 134805996) is 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol.
What is the SMILES notation for 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol?
The canonical SMILES for 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol is COc1ccc(CN2CCNc3cc(-c4ccccc4)ncc3C2)cc1O.
What is the InChIKey of 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol?
The InChIKey is ZAGLUJDUMLFKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-27-22-8-7-16(11-21(22)26)14-25-10-9-23-20-12-19(24-13-18(20)15-25)17-5-3-2-4-6-17/h2-8,11-13,23,26H,9-10,14-15H2,1H3.
What are the key properties of 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol?
2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol has a molecular weight of 361.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(8-phenyl-1,2,3,5-tetrahydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenol is sourced from PubChem (CID 134805996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).