N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C20H23ClN2O3 — CID 139000224

IUPACN-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)(CNC(=O)N1CCOc2cc(O)ccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3/c1-20(2,15-4-6-16(21)7-5-15)13-22-19(25)23-9-10-26-18-11-17(24)8-3-14(18)12-23/h3-8,11,24H,9-10,12-13H2,1-2H3,(H,22,25)
InChIKeyHAPSJALACURYOU-UHFFFAOYSA-N
MW374.87 g/mol
LogP3.93
Rot. Bonds3

About N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 139000224) has the molecular formula C20H23ClN2O3 and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID139000224
Molecular FormulaC20H23ClN2O3
Molecular Weight374.87 g/mol
Exact Mass374.14
IUPAC NameN-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)(CNC(=O)N1CCOc2cc(O)ccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O3/c1-20(2,15-4-6-16(21)7-5-15)13-22-19(25)23-9-10-26-18-11-17(24)8-3-14(18)12-23/h3-8,11,24H,9-10,12-13H2,1-2H3,(H,22,25)
InChIKeyHAPSJALACURYOU-UHFFFAOYSA-N
XLogP3.93
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-hydroxy-N-[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 139000788
3-[(8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)amino]propanoic acid
CID 122018132
N-[2-(5-chloro-2-ethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 139000638
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]morpholine-4-carboxamide
CID 60603703
N-[2-(4-chlorophenyl)-2-methylpropyl]-3-methylpyrrolidine-1-carboxamide
CID 86880870
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 50837923
N-[2-(4-chlorophenyl)-2-methylpropyl]-4-cyanopiperidine-1-carboxamide
CID 48957326
N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 113213456
7-chloro-N-(4-hydroxybutyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 122566912
N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129487269
2-amino-N-[2-(4-chlorophenyl)-2-methylpropyl]-2-methylpropanamide
CID 110460951

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 139000224) is N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC(C)(CNC(=O)N1CCOc2cc(O)ccc2C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is HAPSJALACURYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O3/c1-20(2,15-4-6-16(21)7-5-15)13-22-19(25)23-9-10-26-18-11-17(24)8-3-14(18)12-23/h3-8,11,24H,9-10,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 374.87 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-2-methylpropyl]-8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 139000224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).