(7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

C29H35FN6O3 — CID 131939050

IUPAC(7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESCOc1ccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c(F)c1
InChIInChI=1S/C29H35FN6O3/c1-39-24-9-8-22(25(30)17-24)19-35-14-10-29(11-15-35)18-23-20-36(34-33-23)13-5-12-31-27(37)26(32-28(29)38)16-21-6-3-2-4-7-21/h2-4,6-9,17,20,26H,5,10-16,18-19H2,1H3,(H,31,37)(H,32,38)/t26-/m0/s1
InChIKeyLPUOQDWONZFNOI-SANMLTNESA-N
MW534.64 g/mol
LogP2.50
Rot. Bonds5

About (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

(7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131939050) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

Molecular Properties

Compound Name(7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
PubChem CID131939050
Molecular FormulaC29H35FN6O3
Molecular Weight534.64 g/mol
Exact Mass534.28
IUPAC Name(7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESCOc1ccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c(F)c1
InChIInChI=1S/C29H35FN6O3/c1-39-24-9-8-22(25(30)17-24)19-35-14-10-29(11-15-35)18-23-20-36(34-33-23)13-5-12-31-27(37)26(32-28(29)38)16-21-6-3-2-4-7-21/h2-4,6-9,17,20,26H,5,10-16,18-19H2,1H3,(H,31,37)(H,32,38)/t26-/m0/s1
InChIKeyLPUOQDWONZFNOI-SANMLTNESA-N
XLogP2.50
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.64
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione with MolForge

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Related Compounds

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CID 44544441
(2S)-1-[(2S)-2-amino-3-[4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]phenyl]propanoyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 72165083
N-[1-(4-fluorophenyl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 3195268
1-[(2R,4S,5S)-4-[4-(4-fluorophenyl)triazol-1-yl]-5-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
CID 46903171
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-phenyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168274529
N-methyl-1-[(2R)-2-[4-[(2S)-2-methylpentoxy]phenyl]-2-[[(2S)-2-phenylpropanoyl]amino]ethyl]triazole-4-carboxamide
CID 168275346
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-cyclopropyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168276612
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-propan-2-yltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168277341
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-methyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168278367
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-[4-(methoxymethyl)triazol-1-yl]ethyl]-2-phenylpropanamide
CID 168279345
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-(4-cyclohexyltriazol-1-yl)ethyl]-2-phenylpropanamide
CID 168279556
(2S)-N-[(1R)-1-[4-(cyclobutylmethoxy)phenyl]-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-phenylpropanamide
CID 168281316

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The IUPAC name of (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131939050) is (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.
What is the SMILES notation for (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The canonical SMILES for (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is COc1ccc(CN2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c(F)c1.
What is the InChIKey of (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The InChIKey is LPUOQDWONZFNOI-SANMLTNESA-N. The full InChI is InChI=1S/C29H35FN6O3/c1-39-24-9-8-22(25(30)17-24)19-35-14-10-29(11-15-35)18-23-20-36(34-33-23)13-5-12-31-27(37)26(32-28(29)38)16-21-6-3-2-4-7-21/h2-4,6-9,17,20,26H,5,10-16,18-19H2,1H3,(H,31,37)(H,32,38)/t26-/m0/s1.
What are the key properties of (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
(7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione has a molecular weight of 534.64 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzyl-1'-[(2-fluoro-4-methoxyphenyl)methyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 131939050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).