(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

C51H68N6O9S3 — CID 158942323

IUPAC(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCC(C)[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccncc1.COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)N(c1ccncc1)C2.COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)NC2.S.S.S
InChIInChI=1S/C19H22N2O3.C18H21N3O3.C14H19NO3.3H2S/c1-13(2)17-12-24-18-10-14(19(22)23-3)4-5-15(18)11-21(17)16-6-8-20-9-7-16;1-12(2)16-11-24-17-9-13(18(22)20-23)3-4-14(17)10-21(16)15-5-7-19-8-6-15;1-9(2)12-8-18-13-6-10(14(16)17-3)4-5-11(13)7-15-12;;;/h4-10,13,17H,11-12H2,1-3H3;3-9,12,16,23H,10-11H2,1-2H3,(H,20,22);4-6,9,12,15H,7-8H2,1-3H3;3*1H2/t17-;16-;12-;;;/m111.../s1
InChIKeyJKKCXTUCFCCEKX-WGKYCMLXSA-N
MW1005.34 g/mol
LogP8.23
Rot. Bonds8

About (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (PubChem CID 158942323) has the molecular formula C51H68N6O9S3 and a molecular weight of 1005.34 g/mol. Its IUPAC name is (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.

Molecular Properties

Compound Name(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
PubChem CID158942323
Molecular FormulaC51H68N6O9S3
Molecular Weight1005.34 g/mol
Exact Mass1004.42
IUPAC Name(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCC(C)[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccncc1.COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)N(c1ccncc1)C2.COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)NC2.S.S.S
InChIInChI=1S/C19H22N2O3.C18H21N3O3.C14H19NO3.3H2S/c1-13(2)17-12-24-18-10-14(19(22)23-3)4-5-15(18)11-21(17)16-6-8-20-9-7-16;1-12(2)16-11-24-17-9-13(18(22)20-23)3-4-14(17)10-21(16)15-5-7-19-8-6-15;1-9(2)12-8-18-13-6-10(14(16)17-3)4-5-11(13)7-15-12;;;/h4-10,13,17H,11-12H2,1-3H3;3-9,12,16,23H,10-11H2,1-2H3,(H,20,22);4-6,9,12,15H,7-8H2,1-3H3;3*1H2/t17-;16-;12-;;;/m111.../s1
InChIKeyJKKCXTUCFCCEKX-WGKYCMLXSA-N
XLogP8.23
TPSA173.91 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.34
LogP ≤ 58.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 138551116
N-hydroxy-4-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138551125
(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 157156652
N-hydroxy-4-methyl-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438063
3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylic acid
CID 122438022
methyl (3S)-3-methyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 159102595
(3S)-N-hydroxy-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438322
4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 158058605
(3R)-8-N-hydroxy-4-N-(4-methoxyphenyl)-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122438161
methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161459272
methyl (3R)-3-(methoxymethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 161168898
(3R)-N-hydroxy-3-methyl-4-[4-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 138555737

Frequently Asked Questions

What is the IUPAC name of (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The IUPAC name of (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (CID 158942323) is (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.
What is the SMILES notation for (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The canonical SMILES for (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is CC(C)[C@H]1COc2cc(C(=O)NO)ccc2CN1c1ccncc1.COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)N(c1ccncc1)C2.COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)NC2.S.S.S.
What is the InChIKey of (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The InChIKey is JKKCXTUCFCCEKX-WGKYCMLXSA-N. The full InChI is InChI=1S/C19H22N2O3.C18H21N3O3.C14H19NO3.3H2S/c1-13(2)17-12-24-18-10-14(19(22)23-3)4-5-15(18)11-21(17)16-6-8-20-9-7-16;1-12(2)16-11-24-17-9-13(18(22)20-23)3-4-14(17)10-21(16)15-5-7-19-8-6-15;1-9(2)12-8-18-13-6-10(14(16)17-3)4-5-11(13)7-15-12;;;/h4-10,13,17H,11-12H2,1-3H3;3-9,12,16,23H,10-11H2,1-2H3,(H,20,22);4-6,9,12,15H,7-8H2,1-3H3;3*1H2/t17-;16-;12-;;;/m111.../s1.
What are the key properties of (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
(3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane has a molecular weight of 1005.34 g/mol, XLogP of 8.23, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-hydroxy-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl (3S)-3-propan-2-yl-4-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-propan-2-yl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is sourced from PubChem (CID 158942323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).