(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate

C21H17NO3 — CID 10520507

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate
SMILESCC(=O)OCC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C21H17NO3/c1-15(23)24-14-17-18-11-7-13-22(18)19-10-5-6-12-20(19)25-21(17)16-8-3-2-4-9-16/h2-13H,14H2,1H3
InChIKeyKUFKJGCEDSNQSX-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.30
Rot. Bonds3

About (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate

(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate (PubChem CID 10520507) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate
PubChem CID10520507
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate
SMILESCC(=O)OCC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIInChI=1S/C21H17NO3/c1-15(23)24-14-17-18-11-7-13-22(18)19-10-5-6-12-20(19)25-21(17)16-8-3-2-4-9-16/h2-13H,14H2,1H3
InChIKeyKUFKJGCEDSNQSX-UHFFFAOYSA-N
XLogP4.30
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

CID 1784
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CID 26377
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CID 9865511
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CID 9798301
CID 9798301
CID 9798976
CID 9798976
CID 9927532
CID 9927532
CID 9950117
CID 9950117
CID 10045805
CID 10045805
CID 10317281
CID 10317281
CID 10202072
CID 10202072
CID 9902135
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CID 10872042
CID 10872042

Frequently Asked Questions

What is the IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate (CID 10520507) is (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate is CC(=O)OCC1=C(c2ccccc2)Oc2ccccc2-n2cccc21.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate?
The InChIKey is KUFKJGCEDSNQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-15(23)24-14-17-18-11-7-13-22(18)19-10-5-6-12-20(19)25-21(17)16-8-3-2-4-9-16/h2-13H,14H2,1H3.
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate?
(6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate has a molecular weight of 331.37 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl)methyl acetate is sourced from PubChem (CID 10520507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).