(1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione

C28H29FN4O4S — CID 165420713

IUPAC(1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESO=C1N[C@@H]2CC[C@@H](CN(C(=O)Cc3csc(-c4ccccc4)n3)C2)C(=O)NCCCOc2ccc(F)cc21
InChIInChI=1S/C28H29FN4O4S/c29-20-8-10-24-23(13-20)27(36)31-21-9-7-19(26(35)30-11-4-12-37-24)15-33(16-21)25(34)14-22-17-38-28(32-22)18-5-2-1-3-6-18/h1-3,5-6,8,10,13,17,19,21H,4,7,9,11-12,14-16H2,(H,30,35)(H,31,36)/t19-,21+/m0/s1
InChIKeyFZGNBADDFIULHN-PZJWPPBQSA-N
MW536.63 g/mol
LogP3.43
Rot. Bonds3

About (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione

(1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (PubChem CID 165420713) has the molecular formula C28H29FN4O4S and a molecular weight of 536.63 g/mol. Its IUPAC name is (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione.

Molecular Properties

Compound Name(1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
PubChem CID165420713
Molecular FormulaC28H29FN4O4S
Molecular Weight536.63 g/mol
Exact Mass536.19
IUPAC Name(1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione
SMILESO=C1N[C@@H]2CC[C@@H](CN(C(=O)Cc3csc(-c4ccccc4)n3)C2)C(=O)NCCCOc2ccc(F)cc21
InChIInChI=1S/C28H29FN4O4S/c29-20-8-10-24-23(13-20)27(36)31-21-9-7-19(26(35)30-11-4-12-37-24)15-33(16-21)25(34)14-22-17-38-28(32-22)18-5-2-1-3-6-18/h1-3,5-6,8,10,13,17,19,21H,4,7,9,11-12,14-16H2,(H,30,35)(H,31,36)/t19-,21+/m0/s1
InChIKeyFZGNBADDFIULHN-PZJWPPBQSA-N
XLogP3.43
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The IUPAC name of (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione (CID 165420713) is (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione.
What is the SMILES notation for (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The canonical SMILES for (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione is O=C1N[C@@H]2CC[C@@H](CN(C(=O)Cc3csc(-c4ccccc4)n3)C2)C(=O)NCCCOc2ccc(F)cc21.
What is the InChIKey of (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
The InChIKey is FZGNBADDFIULHN-PZJWPPBQSA-N. The full InChI is InChI=1S/C28H29FN4O4S/c29-20-8-10-24-23(13-20)27(36)31-21-9-7-19(26(35)30-11-4-12-37-24)15-33(16-21)25(34)14-22-17-38-28(32-22)18-5-2-1-3-6-18/h1-3,5-6,8,10,13,17,19,21H,4,7,9,11-12,14-16H2,(H,30,35)(H,31,36)/t19-,21+/m0/s1.
What are the key properties of (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione?
(1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione has a molecular weight of 536.63 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,16S)-6-fluoro-18-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]-10-oxa-2,14,18-triazatricyclo[14.3.2.04,9]henicosa-4(9),5,7-triene-3,15-dione is sourced from PubChem (CID 165420713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).