(6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone

C17H12BrClFNO3 — CID 51131803

IUPAC(6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCCc2cc(Br)cc(F)c21
InChIInChI=1S/C17H12BrClFNO3/c18-11-4-9-2-1-3-21(15(9)13(20)7-11)17(22)10-5-12(19)16-14(6-10)23-8-24-16/h4-7H,1-3,8H2
InChIKeyDHHOFRNDYDLVKP-UHFFFAOYSA-N
MW412.64 g/mol
LogP4.56
Rot. Bonds1

About (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone

(6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone (PubChem CID 51131803) has the molecular formula C17H12BrClFNO3 and a molecular weight of 412.64 g/mol. Its IUPAC name is (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name(6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
PubChem CID51131803
Molecular FormulaC17H12BrClFNO3
Molecular Weight412.64 g/mol
Exact Mass410.97
IUPAC Name(6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone
SMILESO=C(c1cc(Cl)c2c(c1)OCO2)N1CCCc2cc(Br)cc(F)c21
InChIInChI=1S/C17H12BrClFNO3/c18-11-4-9-2-1-3-21(15(9)13(20)7-11)17(22)10-5-12(19)16-14(6-10)23-8-24-16/h4-7H,1-3,8H2
InChIKeyDHHOFRNDYDLVKP-UHFFFAOYSA-N
XLogP4.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.64
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone with MolForge

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Related Compounds

(7-chloro-1,3-benzodioxol-5-yl)-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55600286
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 55969626
azepan-1-yl-(7-chloro-1,3-benzodioxol-5-yl)methanone
CID 9401585
(6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(5-methylsulfonylfuran-2-yl)methanone
CID 86944569
[4-(7-chloro-1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 46551498
(2,6-dichloro-4-pyridinyl)-(8-fluoro-6-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 87025666
(7-chloro-1,3-benzodioxol-5-yl)-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418393
(7-chloro-1,3-benzodioxol-5-yl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671947
7-chloro-N-(2,3-dihydroxy-2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 66170274
(7-chloro-1,3-benzodioxol-5-yl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224669
(3-aminopiperidin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119381462
(3S)-1-(7-chloro-1,3-benzodioxole-5-carbonyl)piperidine-3-carboxylic acid
CID 78925377

Frequently Asked Questions

What is the IUPAC name of (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The IUPAC name of (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone (CID 51131803) is (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone is O=C(c1cc(Cl)c2c(c1)OCO2)N1CCCc2cc(Br)cc(F)c21.
What is the InChIKey of (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone?
The InChIKey is DHHOFRNDYDLVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClFNO3/c18-11-4-9-2-1-3-21(15(9)13(20)7-11)17(22)10-5-12(19)16-14(6-10)23-8-24-16/h4-7H,1-3,8H2.
What are the key properties of (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone?
(6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone has a molecular weight of 412.64 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-8-fluoro-3,4-dihydro-2H-quinolin-1-yl)-(7-chloro-1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 51131803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).