7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

C17H18N2O — CID 67167529

IUPAC7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESc1cc(-c2ccncc2)c2c(c1)C1CNCC1CCO2
InChIInChI=1S/C17H18N2O/c1-2-14(12-4-7-18-8-5-12)17-15(3-1)16-11-19-10-13(16)6-9-20-17/h1-5,7-8,13,16,19H,6,9-11H2
InChIKeyNASRWYSSVWQVQR-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.83
Rot. Bonds1

About 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67167529) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67167529
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESc1cc(-c2ccncc2)c2c(c1)C1CNCC1CCO2
InChIInChI=1S/C17H18N2O/c1-2-14(12-4-7-18-8-5-12)17-15(3-1)16-11-19-10-13(16)6-9-20-17/h1-5,7-8,13,16,19H,6,9-11H2
InChIKeyNASRWYSSVWQVQR-UHFFFAOYSA-N
XLogP2.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (CID 67167529) is 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is c1cc(-c2ccncc2)c2c(c1)C1CNCC1CCO2.
What is the InChIKey of 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is NASRWYSSVWQVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-2-14(12-4-7-18-8-5-12)17-15(3-1)16-11-19-10-13(16)6-9-20-17/h1-5,7-8,13,16,19H,6,9-11H2.
What are the key properties of 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 266.34 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-4-yl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67167529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).