N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide

C27H30FN3O2 — CID 41322114

IUPACN-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@H]2CCCC[C@H]2C1)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O2/c28-22-11-9-19(10-12-22)26(32)30-25(15-21-16-29-24-8-4-3-7-23(21)24)27(33)31-14-13-18-5-1-2-6-20(18)17-31/h3-4,7-12,16,18,20,25,29H,1-2,5-6,13-15,17H2,(H,30,32)/t18-,20+,25+/m1/s1
InChIKeyQYKZLWWDIYYMQY-AOUJKTHWSA-N
MW447.55 g/mol
LogP4.69
Rot. Bonds5

About N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide (PubChem CID 41322114) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
PubChem CID41322114
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC NameN-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@H]2CCCC[C@H]2C1)c1ccc(F)cc1
InChIInChI=1S/C27H30FN3O2/c28-22-11-9-19(10-12-22)26(32)30-25(15-21-16-29-24-8-4-3-7-23(21)24)27(33)31-14-13-18-5-1-2-6-20(18)17-31/h3-4,7-12,16,18,20,25,29H,1-2,5-6,13-15,17H2,(H,30,32)/t18-,20+,25+/m1/s1
InChIKeyQYKZLWWDIYYMQY-AOUJKTHWSA-N
XLogP4.69
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide with MolForge

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Related Compounds

4-fluoro-N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]propan-2-yl]benzamide
CID 167875766
N-[(2S)-1-(cyclohexylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 26001788
N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 110286344
N-[1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 112843422
N-[3-(1H-indol-3-yl)-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-2-yl]acetamide
CID 55981658
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]cyclopropanecarboxamide
CID 110286467
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2-methoxybenzamide
CID 110286402
N-[1-(azepan-1-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
CID 55647817
N-[3-(1H-indol-3-yl)-1-oxo-1-piperidin-1-ylpropan-2-yl]-2-methylpropanamide
CID 42698643
N-[(2R)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]acetamide
CID 38393886
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 110286392
N-[(2S)-3-(1H-indol-3-yl)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]furan-2-carboxamide
CID 110286471

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide (CID 41322114) is N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CC[C@H]2CCCC[C@H]2C1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
The InChIKey is QYKZLWWDIYYMQY-AOUJKTHWSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-22-11-9-19(10-12-22)26(32)30-25(15-21-16-29-24-8-4-3-7-23(21)24)27(33)31-14-13-18-5-1-2-6-20(18)17-31/h3-4,7-12,16,18,20,25,29H,1-2,5-6,13-15,17H2,(H,30,32)/t18-,20+,25+/m1/s1.
What are the key properties of N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide has a molecular weight of 447.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 41322114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).