(13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione

C30H37FN8O3S — CID 154813726

IUPAC(13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione
SMILESCc1sc2nc1CC(=O)NC1(CCN(C)CC1)CC(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C30H37FN8O3S/c1-19-24-16-26(40)34-30(9-13-37(2)14-10-30)17-27(41)32-25(29(42)38-11-7-20(8-12-38)28(33-24)43-19)15-22-18-39(36-35-22)23-5-3-21(31)4-6-23/h3-6,18,20,25H,7-17H2,1-2H3,(H,32,41)(H,34,40)/t25-/m1/s1
InChIKeyNDTRIGQSYFWCQH-RUZDIDTESA-N
MW608.74 g/mol
LogP2.13
Rot. Bonds3

About (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione

(13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione (PubChem CID 154813726) has the molecular formula C30H37FN8O3S and a molecular weight of 608.74 g/mol. Its IUPAC name is (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione.

Molecular Properties

Compound Name(13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione
PubChem CID154813726
Molecular FormulaC30H37FN8O3S
Molecular Weight608.74 g/mol
Exact Mass608.27
IUPAC Name(13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione
SMILESCc1sc2nc1CC(=O)NC1(CCN(C)CC1)CC(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C(=O)N1CCC2CC1
InChIInChI=1S/C30H37FN8O3S/c1-19-24-16-26(40)34-30(9-13-37(2)14-10-30)17-27(41)32-25(29(42)38-11-7-20(8-12-38)28(33-24)43-19)15-22-18-39(36-35-22)23-5-3-21(31)4-6-23/h3-6,18,20,25H,7-17H2,1-2H3,(H,32,41)(H,34,40)/t25-/m1/s1
InChIKeyNDTRIGQSYFWCQH-RUZDIDTESA-N
XLogP2.13
TPSA125.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione?
The IUPAC name of (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione (CID 154813726) is (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione.
What is the SMILES notation for (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione?
The canonical SMILES for (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione is Cc1sc2nc1CC(=O)NC1(CCN(C)CC1)CC(=O)N[C@H](Cc1cn(-c3ccc(F)cc3)nn1)C(=O)N1CCC2CC1.
What is the InChIKey of (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione?
The InChIKey is NDTRIGQSYFWCQH-RUZDIDTESA-N. The full InChI is InChI=1S/C30H37FN8O3S/c1-19-24-16-26(40)34-30(9-13-37(2)14-10-30)17-27(41)32-25(29(42)38-11-7-20(8-12-38)28(33-24)43-19)15-22-18-39(36-35-22)23-5-3-21(31)4-6-23/h3-6,18,20,25H,7-17H2,1-2H3,(H,32,41)(H,34,40)/t25-/m1/s1.
What are the key properties of (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione?
(13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione has a molecular weight of 608.74 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-1',4-dimethylspiro[3-thia-8,12,15,20-tetrazatricyclo[13.2.2.12,5]icosa-2(20),4-diene-9,4'-piperidine]-7,11,14-trione is sourced from PubChem (CID 154813726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).