N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide

C25H29ClN4O6 — CID 143336336

About N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide

N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide (PubChem CID 143336336) has the molecular formula C25H29ClN4O6 and a molecular weight of 516.98 g/mol. Its IUPAC name is N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
• PubChem CID: 143336336
• Molecular Formula: C25H29ClN4O6
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide
• SMILES: CCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc3c(c2Cl)OCCN(C)C3=O)cc(OC(C)CO)c1
• InChI: InChI=1S/C25H29ClN4O6/c1-4-28-8-7-21(27)29-24(32)16-11-17(35-15(2)14-31)13-18(12-16)36-20-6-5-19-23(22(20)26)34-10-9-30(3)25(19)33/h5-8,11-13,15,28,31H,4,9-10,14H2,1-3H3,(H2,27,29,32)/b8-7-
• InChIKey: LBKGOKZREHAEAY-FPLPWBNLSA-N
• XLogP: 2.98
• TPSA: 135.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide?

The IUPAC name of N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide (CID 143336336) is N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide.

What is the SMILES notation for N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide?

The canonical SMILES for N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide is CCN/C=C\C(N)=N\C(=O)c1cc(Oc2ccc3c(c2Cl)OCCN(C)C3=O)cc(OC(C)CO)c1.

What is the InChIKey of N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide?

The InChIKey is LBKGOKZREHAEAY-FPLPWBNLSA-N. The full InChI is InChI=1S/C25H29ClN4O6/c1-4-28-8-7-21(27)29-24(32)16-11-17(35-15(2)14-31)13-18(12-16)36-20-6-5-19-23(22(20)26)34-10-9-30(3)25(19)33/h5-8,11-13,15,28,31H,4,9-10,14H2,1-3H3,(H2,27,29,32)/b8-7-.

What are the key properties of N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide?

N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide has a molecular weight of 516.98 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-amino-3-(ethylamino)prop-2-enylidene]-3-[(9-chloro-4-methyl-5-oxo-2,3-dihydro-1,4-benzoxazepin-8-yl)oxy]-5-(1-hydroxypropan-2-yloxy)benzamide is sourced from PubChem (CID 143336336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).