3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one

C22H23BrN2O2 — CID 55890358

IUPAC3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2CC1CCC(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C22H23BrN2O2/c23-18-7-3-6-16(14-18)20-9-4-12-25(20)21(26)11-10-17-13-15-5-1-2-8-19(15)24-22(17)27/h1-3,5-8,14,17,20H,4,9-13H2,(H,24,27)
InChIKeyCCRMQXVPBIXUNX-UHFFFAOYSA-N
MW427.34 g/mol
LogP4.70
Rot. Bonds4

About 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one

3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 55890358) has the molecular formula C22H23BrN2O2 and a molecular weight of 427.34 g/mol. Its IUPAC name is 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID55890358
Molecular FormulaC22H23BrN2O2
Molecular Weight427.34 g/mol
Exact Mass426.09
IUPAC Name3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1Nc2ccccc2CC1CCC(=O)N1CCCC1c1cccc(Br)c1
InChIInChI=1S/C22H23BrN2O2/c23-18-7-3-6-16(14-18)20-9-4-12-25(20)21(26)11-10-17-13-15-5-1-2-8-19(15)24-22(17)27/h1-3,5-8,14,17,20H,4,9-13H2,(H,24,27)
InChIKeyCCRMQXVPBIXUNX-UHFFFAOYSA-N
XLogP4.70
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
3-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 119632117
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
(3S)-3-[3-oxo-3-[(2S)-2-[(1S)-2-oxocyclohexyl]azepan-1-yl]propyl]-3,4-dihydro-1H-quinolin-2-one
CID 124732266
3-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 47048605
(3S)-3-[3-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 100903723
(3S)-3-[3-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one
CID 100903721
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 60947846
3-[3-[2-(4-ethylphenyl)piperazin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 120741648
(3S)-2-[3-[(3S)-2-oxo-3,4-dihydro-1H-quinolin-3-yl]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 125132973
2-(2-aminoethoxy)-1-[2-(3-bromophenyl)pyrrolidin-1-yl]ethanone
CID 79473592

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one (CID 55890358) is 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one is O=C1Nc2ccccc2CC1CCC(=O)N1CCCC1c1cccc(Br)c1.
What is the InChIKey of 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is CCRMQXVPBIXUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O2/c23-18-7-3-6-16(14-18)20-9-4-12-25(20)21(26)11-10-17-13-15-5-1-2-8-19(15)24-22(17)27/h1-3,5-8,14,17,20H,4,9-13H2,(H,24,27).
What are the key properties of 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one?
3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 427.34 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 55890358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).