6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine

C59H52N4O4 — CID 58526204

IUPAC6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(Cc6ccc(N7COc8c(Cc9ccc%10c(c9)CN(c9ccccc9)CO%10)cccc8C7)cc6)cc4)CO5)cc3C2)cc1
InChIInChI=1S/C59H52N4O4/c1-3-10-52(11-4-1)61-35-49-31-44(18-25-56(49)64-38-61)29-45-19-26-57-50(32-45)37-63(40-66-57)55-23-16-43(17-24-55)28-42-14-21-54(22-15-42)60-34-48-9-7-8-47(59(48)67-41-60)30-46-20-27-58-51(33-46)36-62(39-65-58)53-12-5-2-6-13-53/h1-27,31-33H,28-30,34-41H2
InChIKeyDJEBZPSAKAKXGT-UHFFFAOYSA-N
MW881.09 g/mol
LogP11.89
Rot. Bonds10

About 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine

6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine (PubChem CID 58526204) has the molecular formula C59H52N4O4 and a molecular weight of 881.09 g/mol. Its IUPAC name is 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
PubChem CID58526204
Molecular FormulaC59H52N4O4
Molecular Weight881.09 g/mol
Exact Mass880.40
IUPAC Name6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine
SMILESc1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(Cc6ccc(N7COc8c(Cc9ccc%10c(c9)CN(c9ccccc9)CO%10)cccc8C7)cc6)cc4)CO5)cc3C2)cc1
InChIInChI=1S/C59H52N4O4/c1-3-10-52(11-4-1)61-35-49-31-44(18-25-56(49)64-38-61)29-45-19-26-57-50(32-45)37-63(40-66-57)55-23-16-43(17-24-55)28-42-14-21-54(22-15-42)60-34-48-9-7-8-47(59(48)67-41-60)30-46-20-27-58-51(33-46)36-62(39-65-58)53-12-5-2-6-13-53/h1-27,31-33H,28-30,34-41H2
InChIKeyDJEBZPSAKAKXGT-UHFFFAOYSA-N
XLogP11.89
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.09
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine (CID 58526204) is 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine is c1ccc(N2COc3ccc(Cc4ccc5c(c4)CN(c4ccc(Cc6ccc(N7COc8c(Cc9ccc%10c(c9)CN(c9ccccc9)CO%10)cccc8C7)cc6)cc4)CO5)cc3C2)cc1.
What is the InChIKey of 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
The InChIKey is DJEBZPSAKAKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H52N4O4/c1-3-10-52(11-4-1)61-35-49-31-44(18-25-56(49)64-38-61)29-45-19-26-57-50(32-45)37-63(40-66-57)55-23-16-43(17-24-55)28-42-14-21-54(22-15-42)60-34-48-9-7-8-47(59(48)67-41-60)30-46-20-27-58-51(33-46)36-62(39-65-58)53-12-5-2-6-13-53/h1-27,31-33H,28-30,34-41H2.
What are the key properties of 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine?
6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine has a molecular weight of 881.09 g/mol, XLogP of 11.89, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-3-[4-[[4-[8-[(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)methyl]-2,4-dihydro-1,3-benzoxazin-3-yl]phenyl]methyl]phenyl]-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 58526204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).