3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol

C24H25F2N5O2 — CID 135229922

IUPAC3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol
SMILESOc1c(F)ccc(F)c1CN1CCCNc2ncc(-c3cccc(N4CCOCC4)c3)nc21
InChIInChI=1S/C24H25F2N5O2/c25-19-5-6-20(26)22(32)18(19)15-31-8-2-7-27-23-24(31)29-21(14-28-23)16-3-1-4-17(13-16)30-9-11-33-12-10-30/h1,3-6,13-14,32H,2,7-12,15H2,(H,27,28)
InChIKeyVZBGQCFDEHDORF-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.79
Rot. Bonds4

About 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol

3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol (PubChem CID 135229922) has the molecular formula C24H25F2N5O2 and a molecular weight of 453.49 g/mol. Its IUPAC name is 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol.

Molecular Properties

Compound Name3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol
PubChem CID135229922
Molecular FormulaC24H25F2N5O2
Molecular Weight453.49 g/mol
Exact Mass453.20
IUPAC Name3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol
SMILESOc1c(F)ccc(F)c1CN1CCCNc2ncc(-c3cccc(N4CCOCC4)c3)nc21
InChIInChI=1S/C24H25F2N5O2/c25-19-5-6-20(26)22(32)18(19)15-31-8-2-7-27-23-24(31)29-21(14-28-23)16-3-1-4-17(13-16)30-9-11-33-12-10-30/h1,3-6,13-14,32H,2,7-12,15H2,(H,27,28)
InChIKeyVZBGQCFDEHDORF-UHFFFAOYSA-N
XLogP3.79
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-3-yl]phenyl]morpholine
CID 70673155
3,6-difluoro-2-[1-(3-methyl-7,8-dihydro-6H-pyrazino[2,3-b]pyrazin-5-yl)ethyl]phenol;4-(4-methylphenyl)morpholine
CID 143994152
N,5-difluoro-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 172590955
4-[3-[5-(1H-imidazol-2-yl)pyridazin-4-yl]phenyl]morpholine
CID 123186348
CID 89285124
CID 89285124
3-methyl-6-(3-morpholin-4-ylphenyl)-N-phenylpyrazine-2-carboxamide
CID 91110077
2-(3-pyrrolidin-1-ylphenyl)quinoxaline
CID 168513067
4-[3-[5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]morpholine;5-[1-(2-chloro-3,6-difluorophenyl)ethyl]-3-(4-piperazin-1-ylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazine;[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-3-yl]phenyl]-(4-methylpiperazin-1-yl)methanone;4-[2-[4-[5-[(2-chloro-3,6-difluorophenyl)methyl]-4-methyl-7,8-dihydro-6H-1,5-naphthyridin-3-yl]pyrazol-1-yl]ethyl]morpholine;1-[(2-chloro-3,6-difluorophenyl)methyl]-8-methyl-7-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-1,5-naphthyridine
CID 161076529
4-(3-morpholin-4-ylphenyl)-1H-pyrazol-5-amine
CID 68941490
4-[4-[5-(3,4-difluorophenyl)pyrazol-1-yl]phenyl]morpholine
CID 174711203
3-(4-morpholin-4-ylphenyl)phenol
CID 46887508
3-(7-morpholin-4-yl-2H-triazolo[4,5-d]pyrimidin-5-yl)phenol
CID 173099726

Frequently Asked Questions

What is the IUPAC name of 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol?
The IUPAC name of 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol (CID 135229922) is 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol.
What is the SMILES notation for 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol?
The canonical SMILES for 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol is Oc1c(F)ccc(F)c1CN1CCCNc2ncc(-c3cccc(N4CCOCC4)c3)nc21.
What is the InChIKey of 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol?
The InChIKey is VZBGQCFDEHDORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O2/c25-19-5-6-20(26)22(32)18(19)15-31-8-2-7-27-23-24(31)29-21(14-28-23)16-3-1-4-17(13-16)30-9-11-33-12-10-30/h1,3-6,13-14,32H,2,7-12,15H2,(H,27,28).
What are the key properties of 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol?
3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol has a molecular weight of 453.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-difluoro-2-[[3-(3-morpholin-4-ylphenyl)-6,7,8,9-tetrahydropyrazino[2,3-b][1,4]diazepin-5-yl]methyl]phenol is sourced from PubChem (CID 135229922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).