N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide

C21H22ClFN2O — CID 20548301

IUPACN-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide
SMILESCC(=O)NC1CCN2CCc3ccc(Cl)cc3C2(c2ccc(F)cc2)C1
InChIInChI=1S/C21H22ClFN2O/c1-14(26)24-19-9-11-25-10-8-15-2-5-17(22)12-20(15)21(25,13-19)16-3-6-18(23)7-4-16/h2-7,12,19H,8-11,13H2,1H3,(H,24,26)
InChIKeyDKFDGLXGIIYUDI-UHFFFAOYSA-N
MW372.87 g/mol
LogP3.88
Rot. Bonds2

About N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide

N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide (PubChem CID 20548301) has the molecular formula C21H22ClFN2O and a molecular weight of 372.87 g/mol. Its IUPAC name is N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide.

Molecular Properties

Compound NameN-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide
PubChem CID20548301
Molecular FormulaC21H22ClFN2O
Molecular Weight372.87 g/mol
Exact Mass372.14
IUPAC NameN-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide
SMILESCC(=O)NC1CCN2CCc3ccc(Cl)cc3C2(c2ccc(F)cc2)C1
InChIInChI=1S/C21H22ClFN2O/c1-14(26)24-19-9-11-25-10-8-15-2-5-17(22)12-20(15)21(25,13-19)16-3-6-18(23)7-4-16/h2-7,12,19H,8-11,13H2,1H3,(H,24,26)
InChIKeyDKFDGLXGIIYUDI-UHFFFAOYSA-N
XLogP3.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448660
2-[(4-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095903
2-[(3-chlorophenyl)methylamino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2095911
(R)-N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 6918857
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-1,1-dimethyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 10283036
N-((S)-1-(2-(1-((3R,4S)-1-tert-butyl-3-(2,4-difluorophenyl)pyrrolidine-4-carbonyl)piperidin-4-yl)-5-chlorophenyl)propyl)acetamide
CID 11555886
N-((R)-3-(4-chlorophenyl)-1-(4-(2-(diethylamino)-1-(2-fluorophenyl)ethyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 44410803
4-Chloro-1-methyl-17-azatetracyclo[7.7.1.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene
CID 15580935
N-[(1S)-1-[2-[1-[(3S,4R)-1-tert-butyl-4-(2,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448436
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4,5-trifluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448477
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44448661
N-[(1S)-1-[2-[1-[(3R,4S)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propyl]acetamide
CID 44449216

Frequently Asked Questions

What is the IUPAC name of N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide?
The IUPAC name of N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide (CID 20548301) is N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide.
What is the SMILES notation for N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide?
The canonical SMILES for N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide is CC(=O)NC1CCN2CCc3ccc(Cl)cc3C2(c2ccc(F)cc2)C1.
What is the InChIKey of N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide?
The InChIKey is DKFDGLXGIIYUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O/c1-14(26)24-19-9-11-25-10-8-15-2-5-17(22)12-20(15)21(25,13-19)16-3-6-18(23)7-4-16/h2-7,12,19H,8-11,13H2,1H3,(H,24,26).
What are the key properties of N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide?
N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide has a molecular weight of 372.87 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[10-chloro-11b-(4-fluorophenyl)-1,2,3,4,6,7-hexahydrobenzo[a]quinolizin-2-yl]acetamide is sourced from PubChem (CID 20548301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).