4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one

C33H32ClFN4O4 — CID 167689030

About 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one

4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one (PubChem CID 167689030) has the molecular formula C33H32ClFN4O4 and a molecular weight of 603.09 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one.

Molecular Properties

• Compound Name: 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one
• PubChem CID: 167689030
• Molecular Formula: C33H32ClFN4O4
• Molecular Weight: 603.09 g/mol
• Exact Mass: 602.21
• IUPAC Name: 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one
• SMILES: COc1cc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)CCCOCCN
• InChI: InChI=1S/C33H32ClFN4O4/c1-41-28-7-3-5-26(35)31(28)33-25-17-22(34)9-11-23(25)32-21(19-38-33)18-37-30(39-32)16-20-8-10-24(29(15-20)42-2)27(40)6-4-13-43-14-12-36/h3,5,7-11,15,17-18H,4,6,12-14,16,19,36H2,1-2H3
• InChIKey: VVPGUVZHDFYZBO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 108.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.09
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one?

The IUPAC name of 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one (CID 167689030) is 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one.

What is the SMILES notation for 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one?

The canonical SMILES for 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one is COc1cc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)CCCOCCN.

What is the InChIKey of 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one?

The InChIKey is VVPGUVZHDFYZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O4/c1-41-28-7-3-5-26(35)31(28)33-25-17-22(34)9-11-23(25)32-21(19-38-33)18-37-30(39-32)16-20-8-10-24(29(15-20)42-2)27(40)6-4-13-43-14-12-36/h3,5,7-11,15,17-18H,4,6,12-14,16,19,36H2,1-2H3.

What are the key properties of 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one?

4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one has a molecular weight of 603.09 g/mol, XLogP of 5.83, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethoxy)-1-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]butan-1-one is sourced from PubChem (CID 167689030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).