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

C22H25N3O5 — CID 122437746

IUPACN-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCc1ccc(C2COc3cc(C(=O)NO)ccc3CN2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H25N3O5/c1-15-2-4-16(5-3-15)19-14-30-20-12-17(21(26)23-28)6-7-18(20)13-25(19)22(27)24-8-10-29-11-9-24/h2-7,12,19,28H,8-11,13-14H2,1H3,(H,23,26)
InChIKeyNXEXLNGEVPRSAS-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.50
Rot. Bonds2

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

N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122437746) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122437746
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCc1ccc(C2COc3cc(C(=O)NO)ccc3CN2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H25N3O5/c1-15-2-4-16(5-3-15)19-14-30-20-12-17(21(26)23-28)6-7-18(20)13-25(19)22(27)24-8-10-29-11-9-24/h2-7,12,19,28H,8-11,13-14H2,1H3,(H,23,26)
InChIKeyNXEXLNGEVPRSAS-UHFFFAOYSA-N
XLogP2.50
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.50
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

(3S)-N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;sulfane
CID 157382059
(3S)-3-(4-chlorophenyl)-N-hydroxy-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437661
(3S)-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122437648
(3S)-N-hydroxy-3-methyl-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437905
(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
3-(4-methylphenyl)-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122439455
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

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122437746) is N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is Cc1ccc(C2COc3cc(C(=O)NO)ccc3CN2C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is NXEXLNGEVPRSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15-2-4-16(5-3-15)19-14-30-20-12-17(21(26)23-28)6-7-18(20)13-25(19)22(27)24-8-10-29-11-9-24/h2-7,12,19,28H,8-11,13-14H2,1H3,(H,23,26).
What are the key properties of N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-(4-methylphenyl)-4-(morpholine-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122437746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).