7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one

C35H37N5O6 — CID 70845074

About 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one

7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one (PubChem CID 70845074) has the molecular formula C35H37N5O6 and a molecular weight of 623.71 g/mol. Its IUPAC name is 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one.

Molecular Properties

• Compound Name: 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one
• PubChem CID: 70845074
• Molecular Formula: C35H37N5O6
• Molecular Weight: 623.71 g/mol
• Exact Mass: 623.27
• IUPAC Name: 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one
• SMILES: Cn1cc(-c2cccc(N3COc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O
• InChI: InChI=1S/C35H37N5O6/c1-35(2,3)24-9-10-26-30(17-24)46-21-40(33(26)43)29-7-5-6-25(27(29)20-41)23-16-28(34(44)38(4)19-23)37-31-11-8-22(18-36-31)32(42)39-12-14-45-15-13-39/h5-11,16-19,41H,12-15,20-21H2,1-4H3,(H,36,37)
• InChIKey: RPIOBQJEPQKABG-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.71
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one?

The IUPAC name of 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one (CID 70845074) is 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one.

What is the SMILES notation for 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one?

The canonical SMILES for 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one is Cn1cc(-c2cccc(N3COc4cc(C(C)(C)C)ccc4C3=O)c2CO)cc(Nc2ccc(C(=O)N3CCOCC3)cn2)c1=O.

What is the InChIKey of 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one?

The InChIKey is RPIOBQJEPQKABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O6/c1-35(2,3)24-9-10-26-30(17-24)46-21-40(33(26)43)29-7-5-6-25(27(29)20-41)23-16-28(34(44)38(4)19-23)37-31-11-8-22(18-36-31)32(42)39-12-14-45-15-13-39/h5-11,16-19,41H,12-15,20-21H2,1-4H3,(H,36,37).

What are the key properties of 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one?

7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one has a molecular weight of 623.71 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-3-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 70845074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).