tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

C20H29N3O7 — CID 167516287

IUPACtert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)NOCC(C)(C)O)cc21
InChIInChI=1S/C20H29N3O7/c1-19(2,3)30-18(26)21-13-10-28-15-8-7-12(9-14(15)23(6)17(13)25)16(24)22-29-11-20(4,5)27/h7-9,13,27H,10-11H2,1-6H3,(H,21,26)(H,22,24)/t13-/m0/s1
InChIKeyQMTQZCNAHWDBMD-ZDUSSCGKSA-N
MW423.47 g/mol
LogP1.37
Rot. Bonds5

About tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate

tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (PubChem CID 167516287) has the molecular formula C20H29N3O7 and a molecular weight of 423.47 g/mol. Its IUPAC name is tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
PubChem CID167516287
Molecular FormulaC20H29N3O7
Molecular Weight423.47 g/mol
Exact Mass423.20
IUPAC Nametert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)NOCC(C)(C)O)cc21
InChIInChI=1S/C20H29N3O7/c1-19(2,3)30-18(26)21-13-10-28-15-8-7-12(9-14(15)23(6)17(13)25)16(24)22-29-11-20(4,5)27/h7-9,13,27H,10-11H2,1-6H3,(H,21,26)(H,22,24)/t13-/m0/s1
InChIKeyQMTQZCNAHWDBMD-ZDUSSCGKSA-N
XLogP1.37
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate (CID 167516287) is tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(C(=O)NOCC(C)(C)O)cc21.
What is the InChIKey of tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
The InChIKey is QMTQZCNAHWDBMD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H29N3O7/c1-19(2,3)30-18(26)21-13-10-28-15-8-7-12(9-14(15)23(6)17(13)25)16(24)22-29-11-20(4,5)27/h7-9,13,27H,10-11H2,1-6H3,(H,21,26)(H,22,24)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate has a molecular weight of 423.47 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-7-[(2-hydroxy-2-methylpropoxy)carbamoyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]carbamate is sourced from PubChem (CID 167516287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).