(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C21H22ClN3O5 — CID 122437661

IUPAC(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OC[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCOCC1)C2
InChIInChI=1S/C21H22ClN3O5/c22-17-5-3-14(4-6-17)18-13-30-19-11-15(20(26)23-28)1-2-16(19)12-25(18)21(27)24-7-9-29-10-8-24/h1-6,11,18,28H,7-10,12-13H2,(H,23,26)/t18-/m1/s1
InChIKeyANAUPQZPBZWRAM-GOSISDBHSA-N
MW431.88 g/mol
LogP2.85
Rot. Bonds2

About (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122437661) has the molecular formula C21H22ClN3O5 and a molecular weight of 431.88 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122437661
Molecular FormulaC21H22ClN3O5
Molecular Weight431.88 g/mol
Exact Mass431.12
IUPAC Name(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESO=C(NO)c1ccc2c(c1)OC[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCOCC1)C2
InChIInChI=1S/C21H22ClN3O5/c22-17-5-3-14(4-6-17)18-13-30-19-11-15(20(26)23-28)1-2-16(19)12-25(18)21(27)24-7-9-29-10-8-24/h1-6,11,18,28H,7-10,12-13H2,(H,23,26)/t18-/m1/s1
InChIKeyANAUPQZPBZWRAM-GOSISDBHSA-N
XLogP2.85
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437746
(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 157382059
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437648
(3R)-N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437776
N-hydroxy-4-(morpholine-4-carbonyl)-3-quinolin-5-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437777
4-(azetidine-1-carbonyl)-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438186
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
(3S)-N-hydroxy-4-[(3R)-oxolane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 159137681
N-hydroxy-4-[(3S)-oxane-3-carbonyl]-3-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 140732959
N-hydroxy-4-(morpholine-4-carbonyl)-2'-phenylspiro[2,5-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-8-carboxamide
CID 163800599

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122437661) is (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is O=C(NO)c1ccc2c(c1)OC[C@H](c1ccc(Cl)cc1)N(C(=O)N1CCOCC1)C2.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is ANAUPQZPBZWRAM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22ClN3O5/c22-17-5-3-14(4-6-17)18-13-30-19-11-15(20(26)23-28)1-2-16(19)12-25(18)21(27)24-7-9-29-10-8-24/h1-6,11,18,28H,7-10,12-13H2,(H,23,26)/t18-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 431.88 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122437661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).