N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

C22H24N2O4 — CID 122440104

IUPACN-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OC(c3ccccc3)C2)CCC1
InChIInChI=1S/C22H24N2O4/c1-22(10-5-11-22)21(26)24-13-17-9-8-16(20(25)23-27)12-18(17)28-19(14-24)15-6-3-2-4-7-15/h2-4,6-9,12,19,27H,5,10-11,13-14H2,1H3,(H,23,25)
InChIKeyUKTYEGUMMSUDHE-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.46
Rot. Bonds3

About N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide

N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (PubChem CID 122440104) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
PubChem CID122440104
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC NameN-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
SMILESCC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OC(c3ccccc3)C2)CCC1
InChIInChI=1S/C22H24N2O4/c1-22(10-5-11-22)21(26)24-13-17-9-8-16(20(25)23-27)12-18(17)28-19(14-24)15-6-3-2-4-7-15/h2-4,6-9,12,19,27H,5,10-11,13-14H2,1H3,(H,23,25)
InChIKeyUKTYEGUMMSUDHE-UHFFFAOYSA-N
XLogP3.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(2R)-N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440505
N-hydroxy-3,3-dimethyl-4-(1-methylcyclobutanecarbonyl)-2,5-dihydro-1,4-benzoxazepine-8-carboxamide
CID 122440682
3-(3-fluorophenyl)-N-hydroxy-4-(4-methyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439459
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-3-methyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438322
N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-[2-(trifluoromethyl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122439509
(3S)-N-hydroxy-3-methyl-4-(2-methyloxane-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122451224
N-hydroxy-4-(morpholine-4-carbonyl)-2'-phenylspiro[2,5-dihydro-1,4-benzoxazepine-3,1'-cyclopropane]-8-carboxamide
CID 163800599
N-hydroxy-4-(4-methyloxane-4-carbonyl)-3-(trifluoromethoxymethyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440273
8-N-hydroxy-2-N,2-N-dimethyl-4-(oxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-2,8-dicarboxamide
CID 122440241
3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122437821

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The IUPAC name of N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide (CID 122440104) is N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide.
What is the SMILES notation for N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The canonical SMILES for N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is CC1(C(=O)N2Cc3ccc(C(=O)NO)cc3OC(c3ccccc3)C2)CCC1.
What is the InChIKey of N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
The InChIKey is UKTYEGUMMSUDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-22(10-5-11-22)21(26)24-13-17-9-8-16(20(25)23-27)12-18(17)28-19(14-24)15-6-3-2-4-7-15/h2-4,6-9,12,19,27H,5,10-11,13-14H2,1H3,(H,23,25).
What are the key properties of N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide?
N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide has a molecular weight of 380.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-(1-methylcyclobutanecarbonyl)-2-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide is sourced from PubChem (CID 122440104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).