tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C26H28N2O4 — CID 90037701

IUPACtert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCc1ccc2ccccc2c1CN1C(=O)C(NC(=O)OC(C)(C)C)COc2ccccc21
InChIInChI=1S/C26H28N2O4/c1-17-13-14-18-9-5-6-10-19(18)20(17)15-28-22-11-7-8-12-23(22)31-16-21(24(28)29)27-25(30)32-26(2,3)4/h5-14,21H,15-16H2,1-4H3,(H,27,30)
InChIKeyODGWSRSXZUBJNU-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 90037701) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID90037701
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Nametert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCc1ccc2ccccc2c1CN1C(=O)C(NC(=O)OC(C)(C)C)COc2ccccc21
InChIInChI=1S/C26H28N2O4/c1-17-13-14-18-9-5-6-10-19(18)20(17)15-28-22-11-7-8-12-23(22)31-16-21(24(28)29)27-25(30)32-26(2,3)4/h5-14,21H,15-16H2,1-4H3,(H,27,30)
InChIKeyODGWSRSXZUBJNU-UHFFFAOYSA-N
XLogP4.97
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 90037701) is tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is Cc1ccc2ccccc2c1CN1C(=O)C(NC(=O)OC(C)(C)C)COc2ccccc21.
What is the InChIKey of tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is ODGWSRSXZUBJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17-13-14-18-9-5-6-10-19(18)20(17)15-28-22-11-7-8-12-23(22)31-16-21(24(28)29)27-25(30)32-26(2,3)4/h5-14,21H,15-16H2,1-4H3,(H,27,30).
What are the key properties of tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 432.52 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(2-methylnaphthalen-1-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 90037701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).