tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate

C27H32N4O7 — CID 143336261

About tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate

tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate (PubChem CID 143336261) has the molecular formula C27H32N4O7 and a molecular weight of 524.57 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate
• PubChem CID: 143336261
• Molecular Formula: C27H32N4O7
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.23
• IUPAC Name: tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate
• SMILES: [H]/N=C(\C=C/NC(=O)OC(C)(C)C)NC(=O)c1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(OC(C)C)c1
• InChI: InChI=1S/C27H32N4O7/c1-16(2)36-19-11-17(24(32)30-23(28)9-10-29-26(34)38-27(3,4)5)12-20(13-19)37-18-7-8-21-22(14-18)35-15-31(6)25(21)33/h7-14,16H,15H2,1-6H3,(H,29,34)(H2,28,30,32)/b10-9-
• InChIKey: FSQGFGWATACYBL-KTKRTIGZSA-N
• XLogP: 4.43
• TPSA: 139.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate?

The IUPAC name of tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate (CID 143336261) is tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate is [H]/N=C(\C=C/NC(=O)OC(C)(C)C)NC(=O)c1cc(Oc2ccc3c(c2)OCN(C)C3=O)cc(OC(C)C)c1.

What is the InChIKey of tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate?

The InChIKey is FSQGFGWATACYBL-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H32N4O7/c1-16(2)36-19-11-17(24(32)30-23(28)9-10-29-26(34)38-27(3,4)5)12-20(13-19)37-18-7-8-21-22(14-18)35-15-31(6)25(21)33/h7-14,16H,15H2,1-6H3,(H,29,34)(H2,28,30,32)/b10-9-.

What are the key properties of tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate?

tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate has a molecular weight of 524.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z)-3-imino-3-[[3-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate is sourced from PubChem (CID 143336261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).