4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

C12H11NO — CID 12691719

IUPAC4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESc1ccc2c(c1)COCc1cccn1-2
InChIInChI=1S/C12H11NO/c1-2-6-12-10(4-1)8-14-9-11-5-3-7-13(11)12/h1-7H,8-9H2
InChIKeyWXFKUMYQEAUETC-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.51
Rot. Bonds

About 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine

4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (PubChem CID 12691719) has the molecular formula C12H11NO and a molecular weight of 185.23 g/mol. Its IUPAC name is 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.

Molecular Properties

Compound Name4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
PubChem CID12691719
Molecular FormulaC12H11NO
Molecular Weight185.23 g/mol
Exact Mass185.08
IUPAC Name4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine
SMILESc1ccc2c(c1)COCc1cccn1-2
InChIInChI=1S/C12H11NO/c1-2-6-12-10(4-1)8-14-9-11-5-3-7-13(11)12/h1-7H,8-9H2
InChIKeyWXFKUMYQEAUETC-UHFFFAOYSA-N
XLogP2.51
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The IUPAC name of 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine (CID 12691719) is 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine.
What is the SMILES notation for 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The canonical SMILES for 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is c1ccc2c(c1)COCc1cccn1-2.
What is the InChIKey of 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
The InChIKey is WXFKUMYQEAUETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO/c1-2-6-12-10(4-1)8-14-9-11-5-3-7-13(11)12/h1-7H,8-9H2.
What are the key properties of 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine?
4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine has a molecular weight of 185.23 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydropyrrolo[1,2-a][4,1]benzoxazepine is sourced from PubChem (CID 12691719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).