(9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione

C16H18BrNO2 — CID 139253578

IUPAC(9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESO=C1CCCC(=O)[C@]2(Cc3cccc(Br)c3)CCCN12
InChIInChI=1S/C16H18BrNO2/c17-13-5-1-4-12(10-13)11-16-8-3-9-18(16)15(20)7-2-6-14(16)19/h1,4-5,10H,2-3,6-9,11H2/t16-/m1/s1
InChIKeyQGOZGSXDNUILRI-MRXNPFEDSA-N
MW336.23 g/mol
LogP3.11
Rot. Bonds2

About (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione

(9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (PubChem CID 139253578) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.

Molecular Properties

Compound Name(9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
PubChem CID139253578
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name(9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione
SMILESO=C1CCCC(=O)[C@]2(Cc3cccc(Br)c3)CCCN12
InChIInChI=1S/C16H18BrNO2/c17-13-5-1-4-12(10-13)11-16-8-3-9-18(16)15(20)7-2-6-14(16)19/h1,4-5,10H,2-3,6-9,11H2/t16-/m1/s1
InChIKeyQGOZGSXDNUILRI-MRXNPFEDSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The IUPAC name of (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione (CID 139253578) is (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione.
What is the SMILES notation for (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The canonical SMILES for (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is O=C1CCCC(=O)[C@]2(Cc3cccc(Br)c3)CCCN12.
What is the InChIKey of (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
The InChIKey is QGOZGSXDNUILRI-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-13-5-1-4-12(10-13)11-16-8-3-9-18(16)15(20)7-2-6-14(16)19/h1,4-5,10H,2-3,6-9,11H2/t16-/m1/s1.
What are the key properties of (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione?
(9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione has a molecular weight of 336.23 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-9a-[(3-bromophenyl)methyl]-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepine-5,9-dione is sourced from PubChem (CID 139253578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).