1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide

C87H88ClF2N11O10S4 — CID 160638205

IUPAC1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide
SMILESCCOc1cc(C(=O)NO)cc2c1CN(c1nc(-c3cccc(Cl)c3)cs1)CCC2.Cc1c(-c2csc(N3CCCc4cc(C(=O)NO)cc(F)c4C3)n2)sc2ccccc12.O=C(CO)c1ccc2c(c1)CCCN(C(=O)C13CC4CC(CC(C4)C1)C3)C2.O=C(NO)c1cc(F)c2c(c1)CCN(c1nc(-c3cccnc3)cs1)CC2
InChIInChI=1S/C23H20FN3O2S2.C23H29NO3.C22H22ClN3O3S.C19H17FN4O2S/c1-13-16-6-2-3-7-20(16)31-21(13)19-12-30-23(25-19)27-8-4-5-14-9-15(22(28)26-29)10-18(24)17(14)11-27;25-14-21(26)19-3-4-20-13-24(5-1-2-18(20)9-19)22(27)23-10-15-6-16(11-23)8-17(7-15)12-23;1-2-29-20-11-16(21(27)25-28)9-14-6-4-8-26(12-18(14)20)22-24-19(13-30-22)15-5-3-7-17(23)10-15;20-16-9-14(18(25)23-26)8-12-3-6-24(7-4-15(12)16)19-22-17(11-27-19)13-2-1-5-21-10-13/h2-3,6-7,9-10,12,29H,4-5,8,11H2,1H3,(H,26,28);3-4,9,15-17,25H,1-2,5-8,10-14H2;3,5,7,9-11,13,28H,2,4,6,8,12H2,1H3,(H,25,27);1-2,5,8-11,26H,3-4,6-7H2,(H,23,25)
InChIKeyRIUXXHIIKPXLCU-UHFFFAOYSA-N
MW1649.44 g/mol
LogP16.90
Rot. Bonds14

About 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide

1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide (PubChem CID 160638205) has the molecular formula C87H88ClF2N11O10S4 and a molecular weight of 1649.44 g/mol. Its IUPAC name is 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide.

Molecular Properties

Compound Name1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide
PubChem CID160638205
Molecular FormulaC87H88ClF2N11O10S4
Molecular Weight1649.44 g/mol
Exact Mass1647.53
IUPAC Name1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide
SMILESCCOc1cc(C(=O)NO)cc2c1CN(c1nc(-c3cccc(Cl)c3)cs1)CCC2.Cc1c(-c2csc(N3CCCc4cc(C(=O)NO)cc(F)c4C3)n2)sc2ccccc12.O=C(CO)c1ccc2c(c1)CCCN(C(=O)C13CC4CC(CC(C4)C1)C3)C2.O=C(NO)c1cc(F)c2c(c1)CCN(c1nc(-c3cccnc3)cs1)CC2
InChIInChI=1S/C23H20FN3O2S2.C23H29NO3.C22H22ClN3O3S.C19H17FN4O2S/c1-13-16-6-2-3-7-20(16)31-21(13)19-12-30-23(25-19)27-8-4-5-14-9-15(22(28)26-29)10-18(24)17(14)11-27;25-14-21(26)19-3-4-20-13-24(5-1-2-18(20)9-19)22(27)23-10-15-6-16(11-23)8-17(7-15)12-23;1-2-29-20-11-16(21(27)25-28)9-14-6-4-8-26(12-18(14)20)22-24-19(13-30-22)15-5-3-7-17(23)10-15;20-16-9-14(18(25)23-26)8-12-3-6-24(7-4-15(12)16)19-22-17(11-27-19)13-2-1-5-21-10-13/h2-3,6-7,9-10,12,29H,4-5,8,11H2,1H3,(H,26,28);3-4,9,15-17,25H,1-2,5-8,10-14H2;3,5,7,9-11,13,28H,2,4,6,8,12H2,1H3,(H,25,27);1-2,5,8-11,26H,3-4,6-7H2,(H,23,25)
InChIKeyRIUXXHIIKPXLCU-UHFFFAOYSA-N
XLogP16.90
TPSA276.11 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001649.44
LogP ≤ 516.90
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide?
The IUPAC name of 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide (CID 160638205) is 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide.
What is the SMILES notation for 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide?
The canonical SMILES for 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide is CCOc1cc(C(=O)NO)cc2c1CN(c1nc(-c3cccc(Cl)c3)cs1)CCC2.Cc1c(-c2csc(N3CCCc4cc(C(=O)NO)cc(F)c4C3)n2)sc2ccccc12.O=C(CO)c1ccc2c(c1)CCCN(C(=O)C13CC4CC(CC(C4)C1)C3)C2.O=C(NO)c1cc(F)c2c(c1)CCN(c1nc(-c3cccnc3)cs1)CC2.
What is the InChIKey of 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide?
The InChIKey is RIUXXHIIKPXLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2S2.C23H29NO3.C22H22ClN3O3S.C19H17FN4O2S/c1-13-16-6-2-3-7-20(16)31-21(13)19-12-30-23(25-19)27-8-4-5-14-9-15(22(28)26-29)10-18(24)17(14)11-27;25-14-21(26)19-3-4-20-13-24(5-1-2-18(20)9-19)22(27)23-10-15-6-16(11-23)8-17(7-15)12-23;1-2-29-20-11-16(21(27)25-28)9-14-6-4-8-26(12-18(14)20)22-24-19(13-30-22)15-5-3-7-17(23)10-15;20-16-9-14(18(25)23-26)8-12-3-6-24(7-4-15(12)16)19-22-17(11-27-19)13-2-1-5-21-10-13/h2-3,6-7,9-10,12,29H,4-5,8,11H2,1H3,(H,26,28);3-4,9,15-17,25H,1-2,5-8,10-14H2;3,5,7,9-11,13,28H,2,4,6,8,12H2,1H3,(H,25,27);1-2,5,8-11,26H,3-4,6-7H2,(H,23,25).
What are the key properties of 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide?
1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide has a molecular weight of 1649.44 g/mol, XLogP of 16.90, 14 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(adamantane-1-carbonyl)-1,3,4,5-tetrahydro-2-benzazepin-7-yl]-2-hydroxyethanone;2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]-9-ethoxy-N-hydroxy-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;9-fluoro-N-hydroxy-2-[4-(3-methyl-1-benzothiophen-2-yl)-1,3-thiazol-2-yl]-1,3,4,5-tetrahydro-2-benzazepine-7-carboxamide;6-fluoro-N-hydroxy-3-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,2,4,5-tetrahydro-3-benzazepine-8-carboxamide is sourced from PubChem (CID 160638205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).