N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C22H27ClN2O3 — CID 50837923

IUPACN-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)(C)NC(=O)N1CCOc2ccc(COCc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C22H27ClN2O3/c1-22(2,3)24-21(26)25-10-11-28-20-9-6-17(12-18(20)13-25)15-27-14-16-4-7-19(23)8-5-16/h4-9,12H,10-11,13-15H2,1-3H3,(H,24,26)
InChIKeyZUXVENHKIZHLCK-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.76
Rot. Bonds4

About N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 50837923) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID50837923
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC NameN-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESCC(C)(C)NC(=O)N1CCOc2ccc(COCc3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C22H27ClN2O3/c1-22(2,3)24-21(26)25-10-11-28-20-9-6-17(12-18(20)13-25)15-27-14-16-4-7-19(23)8-5-16/h4-9,12H,10-11,13-15H2,1-3H3,(H,24,26)
InChIKeyZUXVENHKIZHLCK-UHFFFAOYSA-N
XLogP4.76
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 50837923) is N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is CC(C)(C)NC(=O)N1CCOc2ccc(COCc3ccc(Cl)cc3)cc2C1.
What is the InChIKey of N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is ZUXVENHKIZHLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-22(2,3)24-21(26)25-10-11-28-20-9-6-17(12-18(20)13-25)15-27-14-16-4-7-19(23)8-5-16/h4-9,12H,10-11,13-15H2,1-3H3,(H,24,26).
What are the key properties of N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 402.92 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-7-[(4-chlorophenyl)methoxymethyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 50837923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).