9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine

C13H13NO — CID 21414483

IUPAC9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine
SMILESC1=Cc2ccn3c(coc2CC1)C=CC3
InChIInChI=1S/C13H13NO/c1-2-6-13-11(4-1)7-9-14-8-3-5-12(14)10-15-13/h1,3-5,7,9-10H,2,6,8H2/b9-7-,12-10-
InChIKeyAPEUQGKBDOXVFP-GEHMVYPESA-N
MW199.25 g/mol
LogP3.19
Rot. Bonds

About 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine

9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine (PubChem CID 21414483) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine.

Molecular Properties

Compound Name9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine
PubChem CID21414483
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine
SMILESC1=Cc2ccn3c(coc2CC1)C=CC3
InChIInChI=1S/C13H13NO/c1-2-6-13-11(4-1)7-9-14-8-3-5-12(14)10-15-13/h1,3-5,7,9-10H,2,6,8H2/b9-7-,12-10-
InChIKeyAPEUQGKBDOXVFP-GEHMVYPESA-N
XLogP3.19
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine?
The IUPAC name of 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine (CID 21414483) is 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine.
What is the SMILES notation for 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine?
The canonical SMILES for 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine is C1=Cc2ccn3c(coc2CC1)C=CC3.
What is the InChIKey of 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine?
The InChIKey is APEUQGKBDOXVFP-GEHMVYPESA-N. The full InChI is InChI=1S/C13H13NO/c1-2-6-13-11(4-1)7-9-14-8-3-5-12(14)10-15-13/h1,3-5,7,9-10H,2,6,8H2/b9-7-,12-10-.
What are the key properties of 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine?
9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine has a molecular weight of 199.25 g/mol, XLogP of 3.19, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dihydro-3H-pyrrolo[2,1-c][1,4]benzoxazocine is sourced from PubChem (CID 21414483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).