1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

C86H84F3N15O8S2 — CID 161400496

IUPAC1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESO=C(CO)c1ccc2c(c1)CCN(c1ccnc(NCc3ccccc3)n1)CC2.O=C(CO)c1ccc2c(c1)CCN(c1nccc(NCc3ccccc3)n1)CC2.O=C(NO)c1ccc2c(c1)CCCN(c1nc(-c3ccc(C(F)(F)F)cc3)cs1)C2.O=C(NO)c1ccc2c(c1)CCCN(c1nc(-c3cccnc3)cs1)C2
InChIInChI=1S/2C23H24N4O2.C21H18F3N3O2S.C19H18N4O2S/c28-16-21(29)20-7-6-18-9-12-27(13-10-19(18)14-20)22-8-11-24-23(26-22)25-15-17-4-2-1-3-5-17;28-16-21(29)20-7-6-18-9-12-27(13-10-19(18)14-20)23-24-11-8-22(26-23)25-15-17-4-2-1-3-5-17;22-21(23,24)17-7-5-13(6-8-17)18-12-30-20(25-18)27-9-1-2-14-10-15(19(28)26-29)3-4-16(14)11-27;24-18(22-25)14-5-6-16-11-23(8-2-4-13(16)9-14)19-21-17(12-26-19)15-3-1-7-20-10-15/h2*1-8,11,14,28H,9-10,12-13,15-16H2,(H,24,25,26);3-8,10,12,29H,1-2,9,11H2,(H,26,28);1,3,5-7,9-10,12,25H,2,4,8,11H2,(H,22,24)
InChIKeyVUEFBDWTXYAWER-UHFFFAOYSA-N
MW1576.84 g/mol
LogP13.92
Rot. Bonds18

About 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (PubChem CID 161400496) has the molecular formula C86H84F3N15O8S2 and a molecular weight of 1576.84 g/mol. Its IUPAC name is 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.

Molecular Properties

Compound Name1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
PubChem CID161400496
Molecular FormulaC86H84F3N15O8S2
Molecular Weight1576.84 g/mol
Exact Mass1575.60
IUPAC Name1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESO=C(CO)c1ccc2c(c1)CCN(c1ccnc(NCc3ccccc3)n1)CC2.O=C(CO)c1ccc2c(c1)CCN(c1nccc(NCc3ccccc3)n1)CC2.O=C(NO)c1ccc2c(c1)CCCN(c1nc(-c3ccc(C(F)(F)F)cc3)cs1)C2.O=C(NO)c1ccc2c(c1)CCCN(c1nc(-c3cccnc3)cs1)C2
InChIInChI=1S/2C23H24N4O2.C21H18F3N3O2S.C19H18N4O2S/c28-16-21(29)20-7-6-18-9-12-27(13-10-19(18)14-20)22-8-11-24-23(26-22)25-15-17-4-2-1-3-5-17;28-16-21(29)20-7-6-18-9-12-27(13-10-19(18)14-20)23-24-11-8-22(26-23)25-15-17-4-2-1-3-5-17;22-21(23,24)17-7-5-13(6-8-17)18-12-30-20(25-18)27-9-1-2-14-10-15(19(28)26-29)3-4-16(14)11-27;24-18(22-25)14-5-6-16-11-23(8-2-4-13(16)9-14)19-21-17(12-26-19)15-3-1-7-20-10-15/h2*1-8,11,14,28H,9-10,12-13,15-16H2,(H,24,25,26);3-8,10,12,29H,1-2,9,11H2,(H,26,28);1,3,5-7,9-10,12,25H,2,4,8,11H2,(H,22,24)
InChIKeyVUEFBDWTXYAWER-UHFFFAOYSA-N
XLogP13.92
TPSA300.51 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001576.84
LogP ≤ 513.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide with MolForge

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Related Compounds

1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-fluoro-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
CID 160027721
1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
CID 158730197
1-[2-[2-(benzylamino)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[2-[4-(benzylamino)pyrimidin-2-yl]-8-fluoro-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;1-[8-chloro-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-hydroxyethanone;2-hydroxy-1-[2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]ethanone
CID 159662584

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The IUPAC name of 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (CID 161400496) is 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.
What is the SMILES notation for 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The canonical SMILES for 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is O=C(CO)c1ccc2c(c1)CCN(c1ccnc(NCc3ccccc3)n1)CC2.O=C(CO)c1ccc2c(c1)CCN(c1nccc(NCc3ccccc3)n1)CC2.O=C(NO)c1ccc2c(c1)CCCN(c1nc(-c3ccc(C(F)(F)F)cc3)cs1)C2.O=C(NO)c1ccc2c(c1)CCCN(c1nc(-c3cccnc3)cs1)C2.
What is the InChIKey of 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The InChIKey is VUEFBDWTXYAWER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24N4O2.C21H18F3N3O2S.C19H18N4O2S/c28-16-21(29)20-7-6-18-9-12-27(13-10-19(18)14-20)22-8-11-24-23(26-22)25-15-17-4-2-1-3-5-17;28-16-21(29)20-7-6-18-9-12-27(13-10-19(18)14-20)23-24-11-8-22(26-23)25-15-17-4-2-1-3-5-17;22-21(23,24)17-7-5-13(6-8-17)18-12-30-20(25-18)27-9-1-2-14-10-15(19(28)26-29)3-4-16(14)11-27;24-18(22-25)14-5-6-16-11-23(8-2-4-13(16)9-14)19-21-17(12-26-19)15-3-1-7-20-10-15/h2*1-8,11,14,28H,9-10,12-13,15-16H2,(H,24,25,26);3-8,10,12,29H,1-2,9,11H2,(H,26,28);1,3,5-7,9-10,12,25H,2,4,8,11H2,(H,22,24).
What are the key properties of 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide has a molecular weight of 1576.84 g/mol, XLogP of 13.92, 18 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(benzylamino)pyrimidin-4-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;1-[3-[4-(benzylamino)pyrimidin-2-yl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone;N-hydroxy-2-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;N-hydroxy-2-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is sourced from PubChem (CID 161400496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).