(3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

C87H95Br3Cl4N6O18S4 — CID 159172039

IUPAC(3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCOC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(CC[C@H](CO)c2cccc(Cl)c2)c(Br)c1.COC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(=O)N1CCOCC1)C2.COC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)NC2.O=C(NO)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(=O)N1CCOCC1)C2.S.S.S.S
InChIInChI=1S/C22H23ClN2O5.C21H22ClN3O5.C18H18BrClO3.C17H16ClNO3.C9H8Br2O2.4H2S/c1-28-21(26)16-5-6-17-13-25(22(27)24-7-9-29-10-8-24)19(14-30-20(17)12-16)15-3-2-4-18(23)11-15;22-17-3-1-2-14(10-17)18-13-30-19-11-15(20(26)23-28)4-5-16(19)12-25(18)21(27)24-6-8-29-9-7-24;1-23-18(22)14-7-5-12(17(19)10-14)6-8-15(11-21)13-3-2-4-16(20)9-13;1-21-17(20)12-5-6-13-9-19-15(10-22-16(13)8-12)11-3-2-4-14(18)7-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6;;;;/h2-6,11-12,19H,7-10,13-14H2,1H3;1-5,10-11,18,28H,6-9,12-13H2,(H,23,26);2-5,7,9-10,15,21H,6,8,11H2,1H3;2-8,15,19H,9-10H2,1H3;2-4H,5H2,1H3;4*1H2/t19-;18-;2*15-;;;;;/m1111...../s1
InChIKeyKLUSSKPZAPBFAW-CIPGOFNWSA-N
MW2022.53 g/mol
LogP17.89
Rot. Bonds14

About (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane

(3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (PubChem CID 159172039) has the molecular formula C87H95Br3Cl4N6O18S4 and a molecular weight of 2022.53 g/mol. Its IUPAC name is (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.

Molecular Properties

Compound Name(3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
PubChem CID159172039
Molecular FormulaC87H95Br3Cl4N6O18S4
Molecular Weight2022.53 g/mol
Exact Mass2016.19
IUPAC Name(3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
SMILESCOC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(CC[C@H](CO)c2cccc(Cl)c2)c(Br)c1.COC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(=O)N1CCOCC1)C2.COC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)NC2.O=C(NO)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(=O)N1CCOCC1)C2.S.S.S.S
InChIInChI=1S/C22H23ClN2O5.C21H22ClN3O5.C18H18BrClO3.C17H16ClNO3.C9H8Br2O2.4H2S/c1-28-21(26)16-5-6-17-13-25(22(27)24-7-9-29-10-8-24)19(14-30-20(17)12-16)15-3-2-4-18(23)11-15;22-17-3-1-2-14(10-17)18-13-30-19-11-15(20(26)23-28)4-5-16(19)12-25(18)21(27)24-6-8-29-9-7-24;1-23-18(22)14-7-5-12(17(19)10-14)6-8-15(11-21)13-3-2-4-16(20)9-13;1-21-17(20)12-5-6-13-9-19-15(10-22-16(13)8-12)11-3-2-4-14(18)7-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6;;;;/h2-6,11-12,19H,7-10,13-14H2,1H3;1-5,10-11,18,28H,6-9,12-13H2,(H,23,26);2-5,7,9-10,15,21H,6,8,11H2,1H3;2-8,15,19H,9-10H2,1H3;2-4H,5H2,1H3;4*1H2/t19-;18-;2*15-;;;;;/m1111...../s1
InChIKeyKLUSSKPZAPBFAW-CIPGOFNWSA-N
XLogP17.89
TPSA280.04 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002022.53
LogP ≤ 517.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane with MolForge

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Related Compounds

(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437661
N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437746
methyl (3S)-3-(3-chlorophenyl)-4-[hydroxy(oxan-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 146370536
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane
CID 158197872
methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate
CID 160521165
N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437777
(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437776
(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437648
8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437745
(3S)-8-N-hydroxy-4-N,4-N-dimethyl-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-4,8-dicarboxamide
CID 122437741
methyl 4-(oxane-4-carbonyl)-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 166798398

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The IUPAC name of (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane (CID 159172039) is (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane.
What is the SMILES notation for (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The canonical SMILES for (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is COC(=O)c1ccc(CBr)c(Br)c1.COC(=O)c1ccc(CC[C@H](CO)c2cccc(Cl)c2)c(Br)c1.COC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(=O)N1CCOCC1)C2.COC(=O)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)NC2.O=C(NO)c1ccc2c(c1)OC[C@H](c1cccc(Cl)c1)N(C(=O)N1CCOCC1)C2.S.S.S.S.
What is the InChIKey of (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
The InChIKey is KLUSSKPZAPBFAW-CIPGOFNWSA-N. The full InChI is InChI=1S/C22H23ClN2O5.C21H22ClN3O5.C18H18BrClO3.C17H16ClNO3.C9H8Br2O2.4H2S/c1-28-21(26)16-5-6-17-13-25(22(27)24-7-9-29-10-8-24)19(14-30-20(17)12-16)15-3-2-4-18(23)11-15;22-17-3-1-2-14(10-17)18-13-30-19-11-15(20(26)23-28)4-5-16(19)12-25(18)21(27)24-6-8-29-9-7-24;1-23-18(22)14-7-5-12(17(19)10-14)6-8-15(11-21)13-3-2-4-16(20)9-13;1-21-17(20)12-5-6-13-9-19-15(10-22-16(13)8-12)11-3-2-4-14(18)7-11;1-13-9(12)6-2-3-7(5-10)8(11)4-6;;;;/h2-6,11-12,19H,7-10,13-14H2,1H3;1-5,10-11,18,28H,6-9,12-13H2,(H,23,26);2-5,7,9-10,15,21H,6,8,11H2,1H3;2-8,15,19H,9-10H2,1H3;2-4H,5H2,1H3;4*1H2/t19-;18-;2*15-;;;;;/m1111...../s1.
What are the key properties of (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane?
(3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane has a molecular weight of 2022.53 g/mol, XLogP of 17.89, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-bromo-4-(bromomethyl)benzoate;methyl 3-bromo-4-[(3S)-3-(3-chlorophenyl)-4-hydroxybutyl]benzoate;methyl (3S)-3-(3-chlorophenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-(3-chlorophenyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane is sourced from PubChem (CID 159172039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).