2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine

C28H24N2O2 — CID 11327614

IUPAC2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine
SMILESCOc1ccc(C2CC(N(c3ccccc3)c3ccccc3)=Nc3ccccc3O2)cc1
InChIInChI=1S/C28H24N2O2/c1-31-24-18-16-21(17-19-24)27-20-28(29-25-14-8-9-15-26(25)32-27)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3
InChIKeyVRTHAICCVXDDMS-UHFFFAOYSA-N
MW420.51 g/mol
LogP7.09
Rot. Bonds4

About 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine

2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine (PubChem CID 11327614) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine
PubChem CID11327614
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine
SMILESCOc1ccc(C2CC(N(c3ccccc3)c3ccccc3)=Nc3ccccc3O2)cc1
InChIInChI=1S/C28H24N2O2/c1-31-24-18-16-21(17-19-24)27-20-28(29-25-14-8-9-15-26(25)32-27)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3
InChIKeyVRTHAICCVXDDMS-UHFFFAOYSA-N
XLogP7.09
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine?
The IUPAC name of 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine (CID 11327614) is 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine?
The canonical SMILES for 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine is COc1ccc(C2CC(N(c3ccccc3)c3ccccc3)=Nc3ccccc3O2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine?
The InChIKey is VRTHAICCVXDDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c1-31-24-18-16-21(17-19-24)27-20-28(29-25-14-8-9-15-26(25)32-27)30(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-19,27H,20H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine?
2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine has a molecular weight of 420.51 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-N,N-diphenyl-2,3-dihydro-1,5-benzoxazepin-4-amine is sourced from PubChem (CID 11327614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).