(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

C17H21BrClNO — CID 107999426

IUPAC(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)c(Br)c2)C2CCCCC12
InChIInChI=1S/C17H21BrClNO/c1-11-8-9-20(16-5-3-2-4-13(11)16)17(21)12-6-7-15(19)14(18)10-12/h6-7,10-11,13,16H,2-5,8-9H2,1H3
InChIKeyVBCCWOPKWCEKBN-UHFFFAOYSA-N
MW370.72 g/mol
LogP5.14
Rot. Bonds1

About (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone

(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (PubChem CID 107999426) has the molecular formula C17H21BrClNO and a molecular weight of 370.72 g/mol. Its IUPAC name is (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
PubChem CID107999426
Molecular FormulaC17H21BrClNO
Molecular Weight370.72 g/mol
Exact Mass369.05
IUPAC Name(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)c(Br)c2)C2CCCCC12
InChIInChI=1S/C17H21BrClNO/c1-11-8-9-20(16-5-3-2-4-13(11)16)17(21)12-6-7-15(19)14(18)10-12/h6-7,10-11,13,16H,2-5,8-9H2,1H3
InChIKeyVBCCWOPKWCEKBN-UHFFFAOYSA-N
XLogP5.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.72
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(3-bromo-4-chlorophenyl)methanone
CID 103841864
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
(4-amino-3-methylphenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 60945512
(3-bromo-4-chlorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103842020
(3-bromo-4-chlorophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 103841917
(3-bromo-4-chlorophenyl)-(2,6-dimethylpiperidin-1-yl)methanone
CID 113329918
(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone
CID 114024781
[2-(aminomethyl)-4-pyridinyl]-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone
CID 114326014
4-chloro-N,N-dimethyl-3-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzenesulfonamide
CID 55675965
2-[2-methoxy-4-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenoxy]acetamide
CID 71889428
(3-bromo-4-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107993546
6-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,1-dioxo-2-propan-2-yl-1,2-benzothiazol-3-one
CID 55874191

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone (CID 107999426) is (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is CC1CCN(C(=O)c2ccc(Cl)c(Br)c2)C2CCCCC12.
What is the InChIKey of (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
The InChIKey is VBCCWOPKWCEKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClNO/c1-11-8-9-20(16-5-3-2-4-13(11)16)17(21)12-6-7-15(19)14(18)10-12/h6-7,10-11,13,16H,2-5,8-9H2,1H3.
What are the key properties of (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone?
(3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone has a molecular weight of 370.72 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-chlorophenyl)-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 107999426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).