tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate

About tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate

tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate (PubChem CID 163957778) has the molecular formula C28H34N4O7 and a molecular weight of 538.60 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate
PubChem CID	163957778
Molecular Formula	C28H34N4O7
Molecular Weight	538.60 g/mol
Exact Mass	538.24
IUPAC Name	tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-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)OCCN(C)C3=O)cc(OC(C)C)c1
InChI	InChI=1S/C28H34N4O7/c1-17(2)37-20-13-18(25(33)31-24(29)9-10-30-27(35)39-28(3,4)5)14-21(15-20)38-19-7-8-22-23(16-19)36-12-11-32(6)26(22)34/h7-10,13-17H,11-12H2,1-6H3,(H,30,35)(H2,29,31,33)/b10-9-
InChIKey	SEWZNDHCMDNOND-KTKRTIGZSA-N
XLogP	4.48
TPSA	139.28 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	4.48
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate?

The IUPAC name of tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate (CID 163957778) is tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-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-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-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)OCCN(C)C3=O)cc(OC(C)C)c1.

What is the InChIKey of tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate?

The InChIKey is SEWZNDHCMDNOND-KTKRTIGZSA-N. The full InChI is InChI=1S/C28H34N4O7/c1-17(2)37-20-13-18(25(33)31-24(29)9-10-30-27(35)39-28(3,4)5)14-21(15-20)38-19-7-8-22-23(16-19)36-12-11-32(6)26(22)34/h7-10,13-17H,11-12H2,1-6H3,(H,30,35)(H2,29,31,33)/b10-9-.

What are the key properties of tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate?

tert-butyl N-[(Z)-3-imino-3-[[3-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate has a molecular weight of 538.60 g/mol, XLogP of 4.48, 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-[(4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-propan-2-yloxybenzoyl]amino]prop-1-enyl]carbamate is sourced from PubChem (CID 163957778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).