(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

C12H14BrNO — CID 67167237

IUPAC(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESBrc1cccc2c1OCC[C@@H]1CNC[C@H]21
InChIInChI=1S/C12H14BrNO/c13-11-3-1-2-9-10-7-14-6-8(10)4-5-15-12(9)11/h1-3,8,10,14H,4-7H2/t8-,10+/m1/s1
InChIKeyUNYPAKYHMGGVLY-SCZZXKLOSA-N
MW268.15 g/mol
LogP2.53
Rot. Bonds

About (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole

(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67167237) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67167237
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
SMILESBrc1cccc2c1OCC[C@@H]1CNC[C@H]21
InChIInChI=1S/C12H14BrNO/c13-11-3-1-2-9-10-7-14-6-8(10)4-5-15-12(9)11/h1-3,8,10,14H,4-7H2/t8-,10+/m1/s1
InChIKeyUNYPAKYHMGGVLY-SCZZXKLOSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole (CID 67167237) is (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is Brc1cccc2c1OCC[C@@H]1CNC[C@H]21.
What is the InChIKey of (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is UNYPAKYHMGGVLY-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H14BrNO/c13-11-3-1-2-9-10-7-14-6-8(10)4-5-15-12(9)11/h1-3,8,10,14H,4-7H2/t8-,10+/m1/s1.
What are the key properties of (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole?
(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 268.15 g/mol, XLogP of 2.53, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67167237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).