(7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

C29H33FN6O4 — CID 131944433

IUPAC(7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESCOc1cc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)ccc1F
InChIInChI=1S/C29H33FN6O4/c1-40-25-17-21(8-9-23(25)30)27(38)35-14-10-29(11-15-35)18-22-19-36(34-33-22)13-5-12-31-26(37)24(32-28(29)39)16-20-6-3-2-4-7-20/h2-4,6-9,17,19,24H,5,10-16,18H2,1H3,(H,31,37)(H,32,39)/t24-/m0/s1
InChIKeyGNSPZGIXKZNSLD-DEOSSOPVSA-N
MW548.62 g/mol
LogP2.14
Rot. Bonds4

About (7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)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'-(4-fluoro-3-methoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131944433) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)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'-(4-fluoro-3-methoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
PubChem CID131944433
Molecular FormulaC29H33FN6O4
Molecular Weight548.62 g/mol
Exact Mass548.25
IUPAC Name(7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
SMILESCOc1cc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)ccc1F
InChIInChI=1S/C29H33FN6O4/c1-40-25-17-21(8-9-23(25)30)27(38)35-14-10-29(11-15-35)18-22-19-36(34-33-22)13-5-12-31-26(37)24(32-28(29)39)16-20-6-3-2-4-7-20/h2-4,6-9,17,19,24H,5,10-16,18H2,1H3,(H,31,37)(H,32,39)/t24-/m0/s1
InChIKeyGNSPZGIXKZNSLD-DEOSSOPVSA-N
XLogP2.14
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)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

(2~{s},4~{s})-1-[4-(Aminomethyl)-3-Methoxy-Phenyl]carbonyl-4-(4-Cyclopropyl-1,2,3-Triazol-1-Yl)-~{n}-[(1~{s},2~{r})-2-Phenylcyclohexyl]pyrrolidine-2-Carboxamide
CID 121488127
N-[4-(5-tert-butyltriazol-1-yl)phenyl]-3-methoxybenzamide
CID 4189088
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]benzamide
CID 44218488
N-[(S)-[1-(1-cyanocyclopropyl)triazol-4-yl]-cyclohexylmethyl]-3-methoxybenzamide
CID 53379044
1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622468
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622563
HIV-1 capsid inhibitor 1
CID 155924389
2,5-Difluoro-N-{2-[2-(3-methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}benzamide
CID 91892897
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
CID 146680900
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1R,2S)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155531857
[(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)pyrrolidin-2-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 155537382
(2S,4S)-1-[4-(aminomethyl)-3-methoxybenzoyl]-4-(4-cyclopropyltriazol-1-yl)-N-[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-2-carboxamide
CID 155546465

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)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'-(4-fluoro-3-methoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131944433) is (7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)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'-(4-fluoro-3-methoxybenzoyl)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'-(4-fluoro-3-methoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is COc1cc(C(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)ccc1F.
What is the InChIKey of (7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?
The InChIKey is GNSPZGIXKZNSLD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H33FN6O4/c1-40-25-17-21(8-9-23(25)30)27(38)35-14-10-29(11-15-35)18-22-19-36(34-33-22)13-5-12-31-26(37)24(32-28(29)39)16-20-6-3-2-4-7-20/h2-4,6-9,17,19,24H,5,10-16,18H2,1H3,(H,31,37)(H,32,39)/t24-/m0/s1.
What are the key properties of (7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)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'-(4-fluoro-3-methoxybenzoyl)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 548.62 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-benzyl-1'-(4-fluoro-3-methoxybenzoyl)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 131944433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).