8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

C38H46N4O6 — CID 44814895

About 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one

8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (PubChem CID 44814895) has the molecular formula C38H46N4O6 and a molecular weight of 654.81 g/mol. Its IUPAC name is 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
• PubChem CID: 44814895
• Molecular Formula: C38H46N4O6
• Molecular Weight: 654.81 g/mol
• Exact Mass: 654.34
• IUPAC Name: 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one
• SMILES: CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
• InChI: InChI=1S/C38H46N4O6/c1-42(21-19-30-22-40-37(48-30)38(46,28-8-4-2-5-9-28)29-10-6-3-7-11-29)24-27-14-12-26(13-15-27)18-20-39-23-33(44)31-16-17-32(43)35-36(31)47-25-34(45)41-35/h2,4-5,8-9,12-17,22,29,33,39,43-44,46H,3,6-7,10-11,18-21,23-25H2,1H3,(H,41,45)/t33?,38-/m0/s1
• InChIKey: VAJBZPJNLCWQIK-XGAAXKDISA-N
• XLogP: 5.07
• TPSA: 140.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.81
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The IUPAC name of 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one (CID 44814895) is 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is CN(CCc1cnc([C@](O)(c2ccccc2)C2CCCCC2)o1)Cc1ccc(CCNCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.

What is the InChIKey of 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

The InChIKey is VAJBZPJNLCWQIK-XGAAXKDISA-N. The full InChI is InChI=1S/C38H46N4O6/c1-42(21-19-30-22-40-37(48-30)38(46,28-8-4-2-5-9-28)29-10-6-3-7-11-29)24-27-14-12-26(13-15-27)18-20-39-23-33(44)31-16-17-32(43)35-36(31)47-25-34(45)41-35/h2,4-5,8-9,12-17,22,29,33,39,43-44,46H,3,6-7,10-11,18-21,23-25H2,1H3,(H,41,45)/t33?,38-/m0/s1.

What are the key properties of 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one?

8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one has a molecular weight of 654.81 g/mol, XLogP of 5.07, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-[4-[[2-[2-[(R)-cyclohexyl-hydroxy-phenylmethyl]-1,3-oxazol-5-yl]ethyl-methylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-5-hydroxy-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 44814895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).