(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

C31H44FN5O4 — CID 154813544

IUPAC(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
SMILESCC(C)N1CC[C@H]2CC(=O)N3C[C@@H](F)C[C@H]3C(=O)NC3(CCN(C(=O)c4ccccc4)CC3)CC(=O)NCC[C@H]2C1
InChIInChI=1S/C31H44FN5O4/c1-21(2)36-13-9-23-16-28(39)37-20-25(32)17-26(37)29(40)34-31(18-27(38)33-12-8-24(23)19-36)10-14-35(15-11-31)30(41)22-6-4-3-5-7-22/h3-7,21,23-26H,8-20H2,1-2H3,(H,33,38)(H,34,40)/t23-,24-,25-,26-/m0/s1
InChIKeyAMJBUPXWAHMCHS-CQJMVLFOSA-N
MW569.72 g/mol
LogP2.36
Rot. Bonds2

About (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

(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 (PubChem CID 154813544) has the molecular formula C31H44FN5O4 and a molecular weight of 569.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154813544
Molecular FormulaC31H44FN5O4
Molecular Weight569.72 g/mol
Exact Mass569.34
IUPAC Name(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
SMILESCC(C)N1CC[C@H]2CC(=O)N3C[C@@H](F)C[C@H]3C(=O)NC3(CCN(C(=O)c4ccccc4)CC3)CC(=O)NCC[C@H]2C1
InChIInChI=1S/C31H44FN5O4/c1-21(2)36-13-9-23-16-28(39)37-20-25(32)17-26(37)29(40)34-31(18-27(38)33-12-8-24(23)19-36)10-14-35(15-11-31)30(41)22-6-4-3-5-7-22/h3-7,21,23-26H,8-20H2,1-2H3,(H,33,38)(H,34,40)/t23-,24-,25-,26-/m0/s1
InChIKeyAMJBUPXWAHMCHS-CQJMVLFOSA-N
XLogP2.36
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.72
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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,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
(1S,14R)-1'-(4-fluorobenzoyl)-4-methyl-16-propan-2-ylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813571
(1S,14R)-1'-benzoyl-4-methylspiro[4,7,11,16-tetrazabicyclo[12.4.0]octadecane-8,4'-piperidine]-3,6,10-trione
CID 154813566
(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
(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
(12S)-3-(4-fluorobenzoyl)-10-methyl-12-(propan-2-ylamino)-3,7,10,16-tetrazaspiro[5.12]octadecane-8,11,17-trione
CID 154813824
8-benzoyl-3-pyridin-4-yl-1,8-diazaspiro[4.5]decan-2-one
CID 134072421
(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
(4aR,9aR)-2-benzoyl-7-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 162996892

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1CC[C@H]2CC(=O)N3C[C@@H](F)C[C@H]3C(=O)NC3(CCN(C(=O)c4ccccc4)CC3)CC(=O)NCC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is AMJBUPXWAHMCHS-CQJMVLFOSA-N. The full InChI is InChI=1S/C31H44FN5O4/c1-21(2)36-13-9-23-16-28(39)37-20-25(32)17-26(37)29(40)34-31(18-27(38)33-12-8-24(23)19-36)10-14-35(15-11-31)30(41)22-6-4-3-5-7-22/h3-7,21,23-26H,8-20H2,1-2H3,(H,33,38)(H,34,40)/t23-,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 569.72 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154813544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).