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

C26H32N4O5 — CID 66546092

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

2-[4-[4-(4-amino-2-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid (PubChem CID 66546092) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[4-[4-(4-amino-2-cyclopentyloxy-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-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
• PubChem CID: 66546092
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: 2-[4-[4-(4-amino-2-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
• SMILES: Nc1nc(OC2CCCC2)nc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2
• InChI: InChI=1S/C26H32N4O5/c27-23-22-24(29-26(28-23)35-20-3-1-2-4-20)34-14-13-30(25(22)33)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-21(31)32/h9-12,16-17,20H,1-8,13-15H2,(H,31,32)(H2,27,28,29)
• InChIKey: KUHBVXGSRMGALL-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 127.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	4.17
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-cyclopentyloxy-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-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid (CID 66546092) is 2-[4-[4-(4-amino-2-cyclopentyloxy-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-cyclopentyloxy-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-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid is Nc1nc(OC2CCCC2)nc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2.

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

The InChIKey is KUHBVXGSRMGALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c27-23-22-24(29-26(28-23)35-20-3-1-2-4-20)34-14-13-30(25(22)33)19-11-9-18(10-12-19)17-7-5-16(6-8-17)15-21(31)32/h9-12,16-17,20H,1-8,13-15H2,(H,31,32)(H2,27,28,29).

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

2-[4-[4-(4-amino-2-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid has a molecular weight of 480.57 g/mol, XLogP of 4.17, 6 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-cyclopentyloxy-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid is sourced from PubChem (CID 66546092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).