(2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione

C₄₃H₄₀Br₂N₈O₈ — CID 158088401

About (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione

(2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione (PubChem CID 158088401) has the molecular formula C₄₃H₄₀Br₂N₈O₈ and a molecular weight of 956.65 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione.

Molecular Properties

• Compound Name: (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione
• PubChem CID: 158088401
• Molecular Formula: C₄₃H₄₀Br₂N₈O₈
• Molecular Weight: 956.65 g/mol
• Exact Mass: 954.13
• IUPAC Name: (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione
• SMILES: COc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4CCOCC4)c3)cc12.Nc1ccc(Br)cc1C(=O)N1CCOCC1.O=c1[nH]c2ccc(Br)cc2c(=O)o1
• InChI: InChI=1S/C24H23N5O3.C11H13BrN2O2.C8H4BrNO3/c1-31-21-5-3-2-4-17(21)22-19-13-16(14-26-23(19)28-27-22)15-6-7-20(25)18(12-15)24(30)29-8-10-32-11-9-29;12-8-1-2-10(13)9(7-8)11(15)14-3-5-16-6-4-14;9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h2-7,12-14H,8-11,25H2,1H3,(H,26,27,28);1-2,7H,3-6,13H2;1-3H,(H,10,12)
• InChIKey: FNUGDKQSSDICTF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 224.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione?

The IUPAC name of (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione (CID 158088401) is (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione.

What is the SMILES notation for (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione?

The canonical SMILES for (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione is COc1ccccc1-c1[nH]nc2ncc(-c3ccc(N)c(C(=O)N4CCOCC4)c3)cc12.Nc1ccc(Br)cc1C(=O)N1CCOCC1.O=c1[nH]c2ccc(Br)cc2c(=O)o1.

What is the InChIKey of (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione?

The InChIKey is FNUGDKQSSDICTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3.C11H13BrN2O2.C8H4BrNO3/c1-31-21-5-3-2-4-17(21)22-19-13-16(14-26-23(19)28-27-22)15-6-7-20(25)18(12-15)24(30)29-8-10-32-11-9-29;12-8-1-2-10(13)9(7-8)11(15)14-3-5-16-6-4-14;9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h2-7,12-14H,8-11,25H2,1H3,(H,26,27,28);1-2,7H,3-6,13H2;1-3H,(H,10,12).

What are the key properties of (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione?

(2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione has a molecular weight of 956.65 g/mol, XLogP of 6.10, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2-amino-5-bromophenyl)-morpholin-4-ylmethanone;[2-amino-5-[3-(2-methoxyphenyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone;6-bromo-1H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 158088401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158088401 — identifiers, structure, computed properties (public domain)

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