3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C19H26BrN3O — CID 167828879

IUPAC3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1NC2CCCCC2CC1N1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H26BrN3O/c20-15-5-3-6-16(13-15)22-8-10-23(11-9-22)18-12-14-4-1-2-7-17(14)21-19(18)24/h3,5-6,13-14,17-18H,1-2,4,7-12H2,(H,21,24)
InChIKeyAEVAVCSUYUIUDY-UHFFFAOYSA-N
MW392.34 g/mol
LogP3.02
Rot. Bonds2

About 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 167828879) has the molecular formula C19H26BrN3O and a molecular weight of 392.34 g/mol. Its IUPAC name is 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID167828879
Molecular FormulaC19H26BrN3O
Molecular Weight392.34 g/mol
Exact Mass391.13
IUPAC Name3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1NC2CCCCC2CC1N1CCN(c2cccc(Br)c2)CC1
InChIInChI=1S/C19H26BrN3O/c20-15-5-3-6-16(13-15)22-8-10-23(11-9-22)18-12-14-4-1-2-7-17(14)21-19(18)24/h3,5-6,13-14,17-18H,1-2,4,7-12H2,(H,21,24)
InChIKeyAEVAVCSUYUIUDY-UHFFFAOYSA-N
XLogP3.02
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 167828879) is 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1NC2CCCCC2CC1N1CCN(c2cccc(Br)c2)CC1.
What is the InChIKey of 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is AEVAVCSUYUIUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN3O/c20-15-5-3-6-16(13-15)22-8-10-23(11-9-22)18-12-14-4-1-2-7-17(14)21-19(18)24/h3,5-6,13-14,17-18H,1-2,4,7-12H2,(H,21,24).
What are the key properties of 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 392.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-bromophenyl)piperazin-1-yl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 167828879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).