[6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate

C23H20F2N2O3 — CID 11015097

IUPAC[6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(OC2=CC=CC=C2N3C1=CC=C3)C4=CC(=CC(=C4)F)F
InChIInChI=1S/C23H20F2N2O3/c1-3-26(4-2)23(28)30-22-19-9-7-11-27(19)18-8-5-6-10-20(18)29-21(22)15-12-16(24)14-17(25)13-15/h5-14H,3-4H2,1-2H3
InChIKeyXDRUQYFWOPHNQC-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.50
Rot. Bonds5

About [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate

[6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate (PubChem CID 11015097) has the molecular formula C23H20F2N2O3 and a molecular weight of 410.40 g/mol. Its IUPAC name is [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
PubChem CID11015097
Molecular FormulaC23H20F2N2O3
Molecular Weight410.40 g/mol
Exact Mass410.14
IUPAC Name[6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)OC1=C(OC2=CC=CC=C2N3C1=CC=C3)C4=CC(=CC(=C4)F)F
InChIInChI=1S/C23H20F2N2O3/c1-3-26(4-2)23(28)30-22-19-9-7-11-27(19)18-8-5-6-10-20(18)29-21(22)15-12-16(24)14-17(25)13-15/h5-14H,3-4H2,1-2H3
InChIKeyXDRUQYFWOPHNQC-UHFFFAOYSA-N
XLogP4.50
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity644

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The IUPAC name of [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate (CID 11015097) is [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate.
What is the SMILES notation for [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The canonical SMILES for [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate is CCN(CC)C(=O)OC1=C(OC2=CC=CC=C2N3C1=CC=C3)C4=CC(=CC(=C4)F)F.
What is the InChIKey of [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
The InChIKey is XDRUQYFWOPHNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O3/c1-3-26(4-2)23(28)30-22-19-9-7-11-27(19)18-8-5-6-10-20(18)29-21(22)15-12-16(24)14-17(25)13-15/h5-14H,3-4H2,1-2H3.
What are the key properties of [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate?
[6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate has a molecular weight of 410.40 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,5-difluorophenyl)pyrrolo[2,1-d][1,5]benzoxazepin-7-yl] N,N-diethylcarbamate is sourced from PubChem (CID 11015097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).