(8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one

C15H18ClNO — CID 173320285

IUPAC(8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)CC2CCCN2C1
InChIInChI=1S/C15H18ClNO/c16-13-5-3-11(4-6-13)12-8-14-2-1-7-17(14)10-15(18)9-12/h3-6,12,14H,1-2,7-10H2/t12-,14?/m0/s1
InChIKeyGOXSOKNJHICDHJ-NBFOIZRFSA-N
MW263.77 g/mol
LogP3.25
Rot. Bonds1

About (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one

(8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one (PubChem CID 173320285) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one.

Molecular Properties

Compound Name(8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one
PubChem CID173320285
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name(8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one
SMILESO=C1C[C@@H](c2ccc(Cl)cc2)CC2CCCN2C1
InChIInChI=1S/C15H18ClNO/c16-13-5-3-11(4-6-13)12-8-14-2-1-7-17(14)10-15(18)9-12/h3-6,12,14H,1-2,7-10H2/t12-,14?/m0/s1
InChIKeyGOXSOKNJHICDHJ-NBFOIZRFSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one?
The IUPAC name of (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one (CID 173320285) is (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one.
What is the SMILES notation for (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one?
The canonical SMILES for (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one is O=C1C[C@@H](c2ccc(Cl)cc2)CC2CCCN2C1.
What is the InChIKey of (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one?
The InChIKey is GOXSOKNJHICDHJ-NBFOIZRFSA-N. The full InChI is InChI=1S/C15H18ClNO/c16-13-5-3-11(4-6-13)12-8-14-2-1-7-17(14)10-15(18)9-12/h3-6,12,14H,1-2,7-10H2/t12-,14?/m0/s1.
What are the key properties of (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one?
(8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one has a molecular weight of 263.77 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(4-chlorophenyl)-1,2,3,5,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-one is sourced from PubChem (CID 173320285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).