(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine

C26H25F4N3O6 — CID 162328219

IUPAC(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccc(F)cc2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H19F4N3.C4H6O6/c1-29-11-10-19(14-2-5-17(23)6-3-14)18-7-4-15(12-16(18)13-29)20-8-9-21(28-27-20)22(24,25)26;5-1(3(7)8)2(6)4(9)10/h2-9,12,19H,10-11,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyQCYBZOFFTTXCNT-LREBCSMRSA-N
MW551.49 g/mol
LogP3.15
Rot. Bonds5

About (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine

(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 162328219) has the molecular formula C26H25F4N3O6 and a molecular weight of 551.49 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID162328219
Molecular FormulaC26H25F4N3O6
Molecular Weight551.49 g/mol
Exact Mass551.17
IUPAC Name(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESCN1CCC(c2ccc(F)cc2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C22H19F4N3.C4H6O6/c1-29-11-10-19(14-2-5-17(23)6-3-14)18-7-4-15(12-16(18)13-29)20-8-9-21(28-27-20)22(24,25)26;5-1(3(7)8)2(6)4(9)10/h2-9,12,19H,10-11,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKeyQCYBZOFFTTXCNT-LREBCSMRSA-N
XLogP3.15
TPSA144.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,5-difluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964444
5-(4-chlorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964763
N,N-dimethyl-4-[2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-5-yl]benzamide
CID 66963765
(2R,3R)-2,3-dihydroxybutanedioic acid;3-(2-methyl-5-phenyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)benzonitrile
CID 162318394
5-(3-fluoro-1H-indol-5-yl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66965265
5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepin-4-ol
CID 66965204
7-fluoro-5-(4-fluorophenyl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964677
[6-[5-(2-fluorophenyl)-2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl]pyridazin-3-yl]methanol
CID 66964321
5-(3-chloro-1H-indol-5-yl)-2-methyl-8-(6-methylpyridazin-3-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 66964923
5-(2,4-difluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3-dihydro-2-benzazepine
CID 66964603
5-(1-benzothiophen-2-yl)-7-fluoro-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine
CID 66965239
5-(4-chlorophenyl)-8-pyridazin-3-yl-2,3,4,5-tetrahydro-1H-2-benzazepine;2,3-dihydroxybutanedioic acid
CID 131732588

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine (CID 162328219) is (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is CN1CCC(c2ccc(F)cc2)c2ccc(-c3ccc(C(F)(F)F)nn3)cc2C1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is QCYBZOFFTTXCNT-LREBCSMRSA-N. The full InChI is InChI=1S/C22H19F4N3.C4H6O6/c1-29-11-10-19(14-2-5-17(23)6-3-14)18-7-4-15(12-16(18)13-29)20-8-9-21(28-27-20)22(24,25)26;5-1(3(7)8)2(6)4(9)10/h2-9,12,19H,10-11,13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine?
(2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 551.49 g/mol, XLogP of 3.15, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxybutanedioic acid;5-(4-fluorophenyl)-2-methyl-8-[6-(trifluoromethyl)pyridazin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 162328219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).