2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide

C28H29N5O2 — CID 123659972

About 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide

2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide (PubChem CID 123659972) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide
• PubChem CID: 123659972
• Molecular Formula: C28H29N5O2
• Molecular Weight: 467.57 g/mol
• Exact Mass: 467.23
• IUPAC Name: 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide
• SMILES: CC1Cc2cc(Nc3nc(-c4cccc(OCC(N)=O)c4)nc4ccccc34)ccc2NC(C)C1
• InChI: InChI=1S/C28H29N5O2/c1-17-12-18(2)30-24-11-10-21(14-20(24)13-17)31-28-23-8-3-4-9-25(23)32-27(33-28)19-6-5-7-22(15-19)35-16-26(29)34/h3-11,14-15,17-18,30H,12-13,16H2,1-2H3,(H2,29,34)(H,31,32,33)
• InChIKey: RLXDPOJQQLNNNO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 102.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.57
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide?

The IUPAC name of 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide (CID 123659972) is 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide.

What is the SMILES notation for 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide?

The canonical SMILES for 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide is CC1Cc2cc(Nc3nc(-c4cccc(OCC(N)=O)c4)nc4ccccc34)ccc2NC(C)C1.

What is the InChIKey of 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide?

The InChIKey is RLXDPOJQQLNNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-17-12-18(2)30-24-11-10-21(14-20(24)13-17)31-28-23-8-3-4-9-25(23)32-27(33-28)19-6-5-7-22(15-19)35-16-26(29)34/h3-11,14-15,17-18,30H,12-13,16H2,1-2H3,(H2,29,34)(H,31,32,33).

What are the key properties of 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide?

2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide has a molecular weight of 467.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(2,4-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-7-yl)amino]quinazolin-2-yl]phenoxy]acetamide is sourced from PubChem (CID 123659972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).