6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C21H21FN2O3S — CID 7526437

IUPAC6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESC[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C21H21FN2O3S/c1-13-2-3-14-10-17(22)5-6-19(14)24(13)28(26,27)18-11-15-4-7-20(25)23-9-8-16(12-18)21(15)23/h5-6,10-13H,2-4,7-9H2,1H3/t13-/m1/s1
InChIKeyGBEVIHWKHXOWPN-CYBMUJFWSA-N
MW400.48 g/mol
LogP3.19
Rot. Bonds2

About 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 7526437) has the molecular formula C21H21FN2O3S and a molecular weight of 400.48 g/mol. Its IUPAC name is 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID7526437
Molecular FormulaC21H21FN2O3S
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESC[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C21H21FN2O3S/c1-13-2-3-14-10-17(22)5-6-19(14)24(13)28(26,27)18-11-15-4-7-20(25)23-9-8-16(12-18)21(15)23/h5-6,10-13H,2-4,7-9H2,1H3/t13-/m1/s1
InChIKeyGBEVIHWKHXOWPN-CYBMUJFWSA-N
XLogP3.19
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one with MolForge

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Related Compounds

(2R)-6-fluoro-2-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 903484
6-fluoro-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinoline
CID 3786582
7-[[(2S)-2-methyl-2,3-dihydroindol-1-yl]sulfonyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-2-one
CID 7384634
6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 121146387
1-[(5-bromo-6-chloro-3-pyridinyl)sulfonyl]-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
CID 4729991
11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonyl fluoride
CID 154832130
6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 7526386
1-(5-bromothiophen-2-yl)sulfonyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
CID 19682834
1-(5-chlorothiophen-2-yl)sulfonyl-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline
CID 19682833
1,1,1,3,3,3-hexafluoro-2-[1-(4-fluorophenyl)sulfonyl-2-methyl-3,4-dihydro-2H-quinolin-6-yl]propan-2-ol
CID 123213278
1-[4-[(6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenyl]-3-(4-methylphenyl)thiourea
CID 25237642
4-fluoro-N-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzenesulfonamide
CID 7526330

Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 7526437) is 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is C[C@@H]1CCc2cc(F)ccc2N1S(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is GBEVIHWKHXOWPN-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21FN2O3S/c1-13-2-3-14-10-17(22)5-6-19(14)24(13)28(26,27)18-11-15-4-7-20(25)23-9-8-16(12-18)21(15)23/h5-6,10-13H,2-4,7-9H2,1H3/t13-/m1/s1.
What are the key properties of 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 400.48 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 7526437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).