2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

C29H33N5O4 — CID 71558608

About 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid

2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (PubChem CID 71558608) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• PubChem CID: 71558608
• Molecular Formula: C29H33N5O4
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.25
• IUPAC Name: 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid
• SMILES: CN(Cc1ccccc1)c1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)cc1)C2=O
• InChI: InChI=1S/C29H33N5O4/c1-33(18-20-5-3-2-4-6-20)29-31-26(30)25-27(32-29)38-16-15-34(28(25)37)23-13-11-22(12-14-23)21-9-7-19(8-10-21)17-24(35)36/h2-6,11-14,19,21H,7-10,15-18H2,1H3,(H,35,36)(H2,30,31,32)
• InChIKey: HRLBCWXENPSVCT-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The IUPAC name of 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid (CID 71558608) is 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid.

What is the SMILES notation for 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The canonical SMILES for 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is CN(Cc1ccccc1)c1nc(N)c2c(n1)OCCN(c1ccc(C3CCC(CC(=O)O)CC3)cc1)C2=O.

What is the InChIKey of 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

The InChIKey is HRLBCWXENPSVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-33(18-20-5-3-2-4-6-20)29-31-26(30)25-27(32-29)38-16-15-34(28(25)37)23-13-11-22(12-14-23)21-9-7-19(8-10-21)17-24(35)36/h2-6,11-14,19,21H,7-10,15-18H2,1H3,(H,35,36)(H2,30,31,32).

What are the key properties of 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid?

2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid has a molecular weight of 515.61 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-amino-2-[benzyl(methyl)amino]-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl]phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 71558608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).