5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine

C25H23ClF2N6O — CID 46202073

IUPAC5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine
SMILESFc1ccc(F)c(CN2CCCNc3ncc(-c4ccc(OCCn5ccnc5)cc4)nc32)c1Cl
InChIInChI=1S/C25H23ClF2N6O/c26-23-19(20(27)6-7-21(23)28)15-34-10-1-8-30-24-25(34)32-22(14-31-24)17-2-4-18(5-3-17)35-13-12-33-11-9-29-16-33/h2-7,9,11,14,16H,1,8,10,12-13,15H2,(H,30,31)
InChIKeyFYPWDOLFQUYYPD-UHFFFAOYSA-N
MW496.95 g/mol
LogP5.17
Rot. Bonds7

About 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine

5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine (PubChem CID 46202073) has the molecular formula C25H23ClF2N6O and a molecular weight of 496.95 g/mol. Its IUPAC name is 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine.

Molecular Properties

Compound Name5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine
PubChem CID46202073
Molecular FormulaC25H23ClF2N6O
Molecular Weight496.95 g/mol
Exact Mass496.16
IUPAC Name5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine
SMILESFc1ccc(F)c(CN2CCCNc3ncc(-c4ccc(OCCn5ccnc5)cc4)nc32)c1Cl
InChIInChI=1S/C25H23ClF2N6O/c26-23-19(20(27)6-7-21(23)28)15-34-10-1-8-30-24-25(34)32-22(14-31-24)17-2-4-18(5-3-17)35-13-12-33-11-9-29-16-33/h2-7,9,11,14,16H,1,8,10,12-13,15H2,(H,30,31)
InChIKeyFYPWDOLFQUYYPD-UHFFFAOYSA-N
XLogP5.17
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.95
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine?
The IUPAC name of 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine (CID 46202073) is 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine.
What is the SMILES notation for 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine?
The canonical SMILES for 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine is Fc1ccc(F)c(CN2CCCNc3ncc(-c4ccc(OCCn5ccnc5)cc4)nc32)c1Cl.
What is the InChIKey of 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine?
The InChIKey is FYPWDOLFQUYYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N6O/c26-23-19(20(27)6-7-21(23)28)15-34-10-1-8-30-24-25(34)32-22(14-31-24)17-2-4-18(5-3-17)35-13-12-33-11-9-29-16-33/h2-7,9,11,14,16H,1,8,10,12-13,15H2,(H,30,31).
What are the key properties of 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine?
5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine has a molecular weight of 496.95 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-3,6-difluorophenyl)methyl]-3-[4-(2-imidazol-1-ylethoxy)phenyl]-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepine is sourced from PubChem (CID 46202073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).