(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen

C23H28FN3O2 — CID 156795998

IUPAC(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen
SMILESCC(=O)NC12CC(NC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)(C1)C2.[H][H].[H][H]
InChIInChI=1S/C23H24FN3O2.2H2/c1-15(28)25-22-12-23(13-22,14-22)26-21(29)27-11-10-16-4-2-3-5-19(16)20(27)17-6-8-18(24)9-7-17;;/h2-9,20H,10-14H2,1H3,(H,25,28)(H,26,29);2*1H/t20-,22?,23?;;/m0../s1
InChIKeyDJPLIXUBRKOZHZ-SVGHZVRISA-N
MW397.49 g/mol
LogP3.79
Rot. Bonds3

About (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen

(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen (PubChem CID 156795998) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen
PubChem CID156795998
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen
SMILESCC(=O)NC12CC(NC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)(C1)C2.[H][H].[H][H]
InChIInChI=1S/C23H24FN3O2.2H2/c1-15(28)25-22-12-23(13-22,14-22)26-21(29)27-11-10-16-4-2-3-5-19(16)20(27)17-6-8-18(24)9-7-17;;/h2-9,20H,10-14H2,1H3,(H,25,28)(H,26,29);2*1H/t20-,22?,23?;;/m0../s1
InChIKeyDJPLIXUBRKOZHZ-SVGHZVRISA-N
XLogP3.79
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

[3-[[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506287
(1S)-N-[(3S)-3-amino-1-bicyclo[2.1.1]hexanyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 156525519
[3-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-methylamino]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506344
ethane;1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propane-1,2-dione
CID 170615705
[3-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 156506798
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
2-chloro-1-[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 155390479
[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 155397656
tert-butyl N-[3-[[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-1-bicyclo[1.1.1]pentanyl]-N-(2-prop-2-ynoxyethyl)carbamate
CID 156796011
(1R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767632
(1R)-1-(4-fluorophenyl)-N-(3-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767509
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen?
The IUPAC name of (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen (CID 156795998) is (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen?
The canonical SMILES for (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen is CC(=O)NC12CC(NC(=O)N3CCc4ccccc4[C@@H]3c3ccc(F)cc3)(C1)C2.[H][H].[H][H].
What is the InChIKey of (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen?
The InChIKey is DJPLIXUBRKOZHZ-SVGHZVRISA-N. The full InChI is InChI=1S/C23H24FN3O2.2H2/c1-15(28)25-22-12-23(13-22,14-22)26-21(29)27-11-10-16-4-2-3-5-19(16)20(27)17-6-8-18(24)9-7-17;;/h2-9,20H,10-14H2,1H3,(H,25,28)(H,26,29);2*1H/t20-,22?,23?;;/m0../s1.
What are the key properties of (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen?
(1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen has a molecular weight of 397.49 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(3-acetamido-1-bicyclo[1.1.1]pentanyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 156795998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).