(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione

C35H43F2N5O4 — CID 154813541

IUPAC(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
SMILESO=C1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCN1
InChIInChI=1S/C35H43F2N5O4/c36-28-8-6-25(7-9-28)34(46)41-16-12-35(13-17-41)20-31(43)38-14-10-27-22-40(21-24-4-2-1-3-5-24)15-11-26(27)18-32(44)42-23-29(37)19-30(42)33(45)39-35/h1-9,26-27,29-30H,10-23H2,(H,38,43)(H,39,45)/t26-,27-,29-,30-/m0/s1
InChIKeyYSRZDBWFKCMNPR-ZHTHUIBPSA-N
MW635.76 g/mol
LogP3.29
Rot. Bonds3

About (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione

(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione (PubChem CID 154813541) has the molecular formula C35H43F2N5O4 and a molecular weight of 635.76 g/mol. Its IUPAC name is (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione.

Molecular Properties

Compound Name(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
PubChem CID154813541
Molecular FormulaC35H43F2N5O4
Molecular Weight635.76 g/mol
Exact Mass635.33
IUPAC Name(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
SMILESO=C1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCN1
InChIInChI=1S/C35H43F2N5O4/c36-28-8-6-25(7-9-28)34(46)41-16-12-35(13-17-41)20-31(43)38-14-10-27-22-40(21-24-4-2-1-3-5-24)15-11-26(27)18-32(44)42-23-29(37)19-30(42)33(45)39-35/h1-9,26-27,29-30H,10-23H2,(H,38,43)(H,39,45)/t26-,27-,29-,30-/m0/s1
InChIKeyYSRZDBWFKCMNPR-ZHTHUIBPSA-N
XLogP3.29
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.76
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione with MolForge

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Related Compounds

(1S,6S,8S,17R)-1'-benzoyl-6-fluoro-19-propan-2-ylspiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813544
(1S,6S,8S,17R)-1'-benzoyl-19-(4,4-difluorocyclohexyl)-6-fluorospiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione
CID 154813543
(1S,14R)-1'-(4-fluorobenzoyl)-16-[(3-methoxyphenyl)methyl]-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813568
(6S,15R,20S)-17-[(3-methoxyphenyl)methyl]-1'-(2-phenoxyacetyl)spiro[2,8,12,17,23-pentazatetracyclo[21.2.2.02,6.015,20]heptacosane-9,4'-piperidine]-7,11,22-trione
CID 146116628
(16S,18R)-18-amino-1'-(4-fluorobenzoyl)spiro[8,11-dioxa-1,5,14-triazabicyclo[14.4.0]icosane-4,4'-piperidine]-2,6,15-trione
CID 146116654
(1S,20R)-1'-(3,3-dimethylbutanoyl)-22-[(2-hydroxyphenyl)methyl]spiro[7,10-dioxa-4,13,17,22-tetrazabicyclo[18.4.0]tetracosane-14,4'-piperidine]-3,12,16-trione
CID 146116601
2-benzyl-1,3,3a,4,6,7,8,8a-octahydropyrrolo[3,4-d]azepin-5-one
CID 58266913
1-benzyl-8-(4-fluorobenzoyl)-1,8-diazaspiro[4.5]decan-2-one
CID 42371262
2-[(4-chlorophenyl)methyl]-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
CID 134787823
1-benzyl-3-[1-(4-fluorobenzoyl)piperidin-4-yl]imidazolidin-2-one
CID 50789317
(6S,16S)-1'-benzoyl-16-(propan-2-ylamino)spiro[2,8,12,18-tetrazatricyclo[16.2.2.02,6]docosane-9,4'-piperidine]-7,11,17-trione
CID 146116842
(4aS,8aS)-2-benzoyl-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-6-one;2-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-6-ol
CID 70057116

Frequently Asked Questions

What is the IUPAC name of (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione?
The IUPAC name of (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione (CID 154813541) is (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione.
What is the SMILES notation for (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione?
The canonical SMILES for (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione is O=C1CC2(CCN(C(=O)c3ccc(F)cc3)CC2)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCN1.
What is the InChIKey of (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione?
The InChIKey is YSRZDBWFKCMNPR-ZHTHUIBPSA-N. The full InChI is InChI=1S/C35H43F2N5O4/c36-28-8-6-25(7-9-28)34(46)41-16-12-35(13-17-41)20-31(43)38-14-10-27-22-40(21-24-4-2-1-3-5-24)15-11-26(27)18-32(44)42-23-29(37)19-30(42)33(45)39-35/h1-9,26-27,29-30H,10-23H2,(H,38,43)(H,39,45)/t26-,27-,29-,30-/m0/s1.
What are the key properties of (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione?
(1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione has a molecular weight of 635.76 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8S,17R)-19-benzyl-6-fluoro-1'-(4-fluorobenzoyl)spiro[4,10,14,19-tetrazatricyclo[15.4.0.04,8]henicosane-11,4'-piperidine]-3,9,13-trione is sourced from PubChem (CID 154813541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).