(2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one

C33H36N4O4 — CID 144580403

About (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one

(2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one (PubChem CID 144580403) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one.

Molecular Properties

• Compound Name: (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
• PubChem CID: 144580403
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one
• SMILES: CC(C)N1CC[C@H](CNCc2ccc(Oc3ccccc3)cc2)Oc2c(NC(O)c3ccncc3)cccc2C1=O
• InChI: InChI=1S/C33H36N4O4/c1-23(2)37-20-17-28(22-35-21-24-11-13-27(14-12-24)40-26-7-4-3-5-8-26)41-31-29(33(37)39)9-6-10-30(31)36-32(38)25-15-18-34-19-16-25/h3-16,18-19,23,28,32,35-36,38H,17,20-22H2,1-2H3/t28-,32?/m1/s1
• InChIKey: DCMGZOAQEHRGFF-MOFFZIGISA-N
• XLogP: 5.77
• TPSA: 95.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?

The IUPAC name of (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one (CID 144580403) is (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one.

What is the SMILES notation for (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?

The canonical SMILES for (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one is CC(C)N1CC[C@H](CNCc2ccc(Oc3ccccc3)cc2)Oc2c(NC(O)c3ccncc3)cccc2C1=O.

What is the InChIKey of (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?

The InChIKey is DCMGZOAQEHRGFF-MOFFZIGISA-N. The full InChI is InChI=1S/C33H36N4O4/c1-23(2)37-20-17-28(22-35-21-24-11-13-27(14-12-24)40-26-7-4-3-5-8-26)41-31-29(33(37)39)9-6-10-30(31)36-32(38)25-15-18-34-19-16-25/h3-16,18-19,23,28,32,35-36,38H,17,20-22H2,1-2H3/t28-,32?/m1/s1.

What are the key properties of (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one?

(2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one has a molecular weight of 552.68 g/mol, XLogP of 5.77, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-10-[[hydroxy(pyridin-4-yl)methyl]amino]-2-[[(4-phenoxyphenyl)methylamino]methyl]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-6-one is sourced from PubChem (CID 144580403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).