(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

C12H12ClNO2 — CID 69060460

IUPAC(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESO=C1c2ccc(Cl)cc2OC[C@H]2CCCN12
InChIInChI=1S/C12H12ClNO2/c13-8-3-4-10-11(6-8)16-7-9-2-1-5-14(9)12(10)15/h3-4,6,9H,1-2,5,7H2/t9-/m1/s1
InChIKeyPAEGOEJVXYPHLW-SECBINFHSA-N
MW237.69 g/mol
LogP2.34
Rot. Bonds

About (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one

(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (PubChem CID 69060460) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.

Molecular Properties

Compound Name(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
PubChem CID69060460
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
SMILESO=C1c2ccc(Cl)cc2OC[C@H]2CCCN12
InChIInChI=1S/C12H12ClNO2/c13-8-3-4-10-11(6-8)16-7-9-2-1-5-14(9)12(10)15/h3-4,6,9H,1-2,5,7H2/t9-/m1/s1
InChIKeyPAEGOEJVXYPHLW-SECBINFHSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The IUPAC name of (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one (CID 69060460) is (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one.
What is the SMILES notation for (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The canonical SMILES for (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is O=C1c2ccc(Cl)cc2OC[C@H]2CCCN12.
What is the InChIKey of (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
The InChIKey is PAEGOEJVXYPHLW-SECBINFHSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-8-3-4-10-11(6-8)16-7-9-2-1-5-14(9)12(10)15/h3-4,6,9H,1-2,5,7H2/t9-/m1/s1.
What are the key properties of (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one?
(6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one has a molecular weight of 237.69 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-3-chloro-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one is sourced from PubChem (CID 69060460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).