(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione

C31H37FN8O4S — CID 154813703

IUPAC(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione
SMILESCc1nc2sc1C(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)N[C@H](Cc3cn(-c4ccc(F)cc4)nn3)C(=O)NCC2)C1
InChIInChI=1S/C31H37FN8O4S/c1-19-29-31(44)39-13-9-20(15-28(42)38-11-2-3-12-38)21(17-39)14-26(41)35-25(30(43)33-10-8-27(34-19)45-29)16-23-18-40(37-36-23)24-6-4-22(32)5-7-24/h4-7,18,20-21,25H,2-3,8-17H2,1H3,(H,33,43)(H,35,41)/t20-,21-,25+/m0/s1
InChIKeyDVYHUSZOWISWQP-STWLZBDKSA-N
MW636.75 g/mol
LogP2.05
Rot. Bonds5

About (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione

(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione (PubChem CID 154813703) has the molecular formula C31H37FN8O4S and a molecular weight of 636.75 g/mol. Its IUPAC name is (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione.

Molecular Properties

Compound Name(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione
PubChem CID154813703
Molecular FormulaC31H37FN8O4S
Molecular Weight636.75 g/mol
Exact Mass636.26
IUPAC Name(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione
SMILESCc1nc2sc1C(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)N[C@H](Cc3cn(-c4ccc(F)cc4)nn3)C(=O)NCC2)C1
InChIInChI=1S/C31H37FN8O4S/c1-19-29-31(44)39-13-9-20(15-28(42)38-11-2-3-12-38)21(17-39)14-26(41)35-25(30(43)33-10-8-27(34-19)45-29)16-23-18-40(37-36-23)24-6-4-22(32)5-7-24/h4-7,18,20-21,25H,2-3,8-17H2,1H3,(H,33,43)(H,35,41)/t20-,21-,25+/m0/s1
InChIKeyDVYHUSZOWISWQP-STWLZBDKSA-N
XLogP2.05
TPSA142.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.75
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione with MolForge

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Related Compounds

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CID 146117340
N-benzyl-2-[(1R,13R,18S)-13-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-11,14-dioxo-4-oxa-6,12,15-triazatricyclo[13.3.1.05,10]nonadeca-5(10),6,8-trien-18-yl]acetamide
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CID 47000207
1-(4-fluorophenyl)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 23849053

Frequently Asked Questions

What is the IUPAC name of (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione?
The IUPAC name of (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione (CID 154813703) is (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione.
What is the SMILES notation for (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione?
The canonical SMILES for (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione is Cc1nc2sc1C(=O)N1CC[C@@H](CC(=O)N3CCCC3)[C@@H](CC(=O)N[C@H](Cc3cn(-c4ccc(F)cc4)nn3)C(=O)NCC2)C1.
What is the InChIKey of (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione?
The InChIKey is DVYHUSZOWISWQP-STWLZBDKSA-N. The full InChI is InChI=1S/C31H37FN8O4S/c1-19-29-31(44)39-13-9-20(15-28(42)38-11-2-3-12-38)21(17-39)14-26(41)35-25(30(43)33-10-8-27(34-19)45-29)16-23-18-40(37-36-23)24-6-4-22(32)5-7-24/h4-7,18,20-21,25H,2-3,8-17H2,1H3,(H,33,43)(H,35,41)/t20-,21-,25+/m0/s1.
What are the key properties of (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione?
(11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione has a molecular weight of 636.75 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,15R,16S)-11-[[1-(4-fluorophenyl)triazol-4-yl]methyl]-4-methyl-16-(2-oxo-2-pyrrolidin-1-ylethyl)-20-thia-1,5,9,12-tetrazatricyclo[13.3.1.13,6]icosa-3,5-diene-2,10,13-trione is sourced from PubChem (CID 154813703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).