(6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate

C25H20N2O3 — CID 10644439

IUPAC(6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C25H20N2O3/c1-26(2)25(28)30-24-21-11-7-15-27(21)20-10-5-6-12-22(20)29-23(24)19-14-13-17-8-3-4-9-18(17)16-19/h3-16H,1-2H3
InChIKeyZLGFSOUXPISJIX-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.55
Rot. Bonds2

About (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate

(6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate (PubChem CID 10644439) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate.

Molecular Properties

Compound Name(6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate
PubChem CID10644439
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name(6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate
SMILESCN(C)C(=O)OC1=C(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C25H20N2O3/c1-26(2)25(28)30-24-21-11-7-15-27(21)20-10-5-6-12-22(20)29-23(24)19-14-13-17-8-3-4-9-18(17)16-19/h3-16H,1-2H3
InChIKeyZLGFSOUXPISJIX-UHFFFAOYSA-N
XLogP5.55
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate?
The IUPAC name of (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate (CID 10644439) is (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate.
What is the SMILES notation for (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate?
The canonical SMILES for (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate is CN(C)C(=O)OC1=C(c2ccc3ccccc3c2)Oc2ccccc2-n2cccc21.
What is the InChIKey of (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate?
The InChIKey is ZLGFSOUXPISJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-26(2)25(28)30-24-21-11-7-15-27(21)20-10-5-6-12-22(20)29-23(24)19-14-13-17-8-3-4-9-18(17)16-19/h3-16H,1-2H3.
What are the key properties of (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate?
(6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate has a molecular weight of 396.45 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-naphthalen-2-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate is sourced from PubChem (CID 10644439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).