2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

C89H95N9O15S — CID 159730978

IUPAC2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)N3CCc4cc(C(=O)CO)ccc4C3)no2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCc3cc(C(=O)NO)ccc3C2)cc1.Cc1cc(C)cc(CC(=O)N2CCCc3cc(C(=O)NO)ccc3C2)c1.O=C(NO)c1ccc2c(c1)CCCN(C(=O)c1cc3ccccc3s1)C2
InChIInChI=1S/C26H27N3O6.C22H26N2O3.C21H24N2O3.C20H18N2O3S/c1-26(2,3)34-25(33)27-20-8-6-16(7-9-20)23-13-21(28-35-23)24(32)29-11-10-17-12-18(22(31)15-30)4-5-19(17)14-29;1-22(2,3)19-10-8-15(9-11-19)21(26)24-12-4-5-16-13-17(20(25)23-27)6-7-18(16)14-24;1-14-8-15(2)10-16(9-14)11-20(24)23-7-3-4-17-12-18(21(25)22-26)5-6-19(17)13-23;23-19(21-25)15-7-8-16-12-22(9-3-5-13(16)10-15)20(24)18-11-14-4-1-2-6-17(14)26-18/h4-9,12-13,30H,10-11,14-15H2,1-3H3,(H,27,33);6-11,13,27H,4-5,12,14H2,1-3H3,(H,23,25);5-6,8-10,12,26H,3-4,7,11,13H2,1-2H3,(H,22,25);1-2,4,6-8,10-11,25H,3,5,9,12H2,(H,21,23)
InChIKeyNBFQNJXCEVIMFS-UHFFFAOYSA-N
MW1562.85 g/mol
LogP14.30
Rot. Bonds12

About 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide

2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (PubChem CID 159730978) has the molecular formula C89H95N9O15S and a molecular weight of 1562.85 g/mol. Its IUPAC name is 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.

Molecular Properties

Compound Name2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
PubChem CID159730978
Molecular FormulaC89H95N9O15S
Molecular Weight1562.85 g/mol
Exact Mass1561.67
IUPAC Name2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)N3CCc4cc(C(=O)CO)ccc4C3)no2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCc3cc(C(=O)NO)ccc3C2)cc1.Cc1cc(C)cc(CC(=O)N2CCCc3cc(C(=O)NO)ccc3C2)c1.O=C(NO)c1ccc2c(c1)CCCN(C(=O)c1cc3ccccc3s1)C2
InChIInChI=1S/C26H27N3O6.C22H26N2O3.C21H24N2O3.C20H18N2O3S/c1-26(2,3)34-25(33)27-20-8-6-16(7-9-20)23-13-21(28-35-23)24(32)29-11-10-17-12-18(22(31)15-30)4-5-19(17)14-29;1-22(2,3)19-10-8-15(9-11-19)21(26)24-12-4-5-16-13-17(20(25)23-27)6-7-18(16)14-24;1-14-8-15(2)10-16(9-14)11-20(24)23-7-3-4-17-12-18(21(25)22-26)5-6-19(17)13-23;23-19(21-25)15-7-8-16-12-22(9-3-5-13(16)10-15)20(24)18-11-14-4-1-2-6-17(14)26-18/h4-9,12-13,30H,10-11,14-15H2,1-3H3,(H,27,33);6-11,13,27H,4-5,12,14H2,1-3H3,(H,23,25);5-6,8-10,12,26H,3-4,7,11,13H2,1-2H3,(H,22,25);1-2,4,6-8,10-11,25H,3,5,9,12H2,(H,21,23)
InChIKeyNBFQNJXCEVIMFS-UHFFFAOYSA-N
XLogP14.30
TPSA330.89 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001562.85
LogP ≤ 514.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The IUPAC name of 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide (CID 159730978) is 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide.
What is the SMILES notation for 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The canonical SMILES for 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)N3CCc4cc(C(=O)CO)ccc4C3)no2)cc1.CC(C)(C)c1ccc(C(=O)N2CCCc3cc(C(=O)NO)ccc3C2)cc1.Cc1cc(C)cc(CC(=O)N2CCCc3cc(C(=O)NO)ccc3C2)c1.O=C(NO)c1ccc2c(c1)CCCN(C(=O)c1cc3ccccc3s1)C2.
What is the InChIKey of 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
The InChIKey is NBFQNJXCEVIMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6.C22H26N2O3.C21H24N2O3.C20H18N2O3S/c1-26(2,3)34-25(33)27-20-8-6-16(7-9-20)23-13-21(28-35-23)24(32)29-11-10-17-12-18(22(31)15-30)4-5-19(17)14-29;1-22(2,3)19-10-8-15(9-11-19)21(26)24-12-4-5-16-13-17(20(25)23-27)6-7-18(16)14-24;1-14-8-15(2)10-16(9-14)11-20(24)23-7-3-4-17-12-18(21(25)22-26)5-6-19(17)13-23;23-19(21-25)15-7-8-16-12-22(9-3-5-13(16)10-15)20(24)18-11-14-4-1-2-6-17(14)26-18/h4-9,12-13,30H,10-11,14-15H2,1-3H3,(H,27,33);6-11,13,27H,4-5,12,14H2,1-3H3,(H,23,25);5-6,8-10,12,26H,3-4,7,11,13H2,1-2H3,(H,22,25);1-2,4,6-8,10-11,25H,3,5,9,12H2,(H,21,23).
What are the key properties of 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide?
2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide has a molecular weight of 1562.85 g/mol, XLogP of 14.30, 12 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophene-2-carbonyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;2-(4-tert-butylbenzoyl)-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;tert-butyl N-[4-[3-[6-(2-hydroxyacetyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,2-oxazol-5-yl]phenyl]carbamate;2-[2-(3,5-dimethylphenyl)acetyl]-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide is sourced from PubChem (CID 159730978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).