2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide

C29H28F3N5O5 — CID 123381663

About 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide

2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 123381663) has the molecular formula C29H28F3N5O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

• Compound Name: 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide
• PubChem CID: 123381663
• Molecular Formula: C29H28F3N5O5
• Molecular Weight: 583.57 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide
• SMILES: Cc1nocc1C(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O
• InChI: InChI=1S/C29H28F3N5O5/c1-16-20(15-42-36-16)22(25(33)38)18(11-12-29(30,31)32)27(39)35-26-28(40)37-13-6-14-41-21-10-5-9-19(24(21)37)23(34-26)17-7-3-2-4-8-17/h2-5,7-10,15,18,22,26H,6,11-14H2,1H3,(H2,33,38)(H,35,39)
• InChIKey: LPGLTBDCESZWPO-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 140.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide?

The IUPAC name of 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide (CID 123381663) is 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide.

What is the SMILES notation for 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide?

The canonical SMILES for 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide is Cc1nocc1C(C(N)=O)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc3c2N(CCCO3)C1=O.

What is the InChIKey of 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide?

The InChIKey is LPGLTBDCESZWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O5/c1-16-20(15-42-36-16)22(25(33)38)18(11-12-29(30,31)32)27(39)35-26-28(40)37-13-6-14-41-21-10-5-9-19(24(21)37)23(34-26)17-7-3-2-4-8-17/h2-5,7-10,15,18,22,26H,6,11-14H2,1H3,(H2,33,38)(H,35,39).

What are the key properties of 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide?

2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 583.57 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methyl-1,2-oxazol-4-yl)-N'-(11-oxo-14-phenyl-6-oxa-10,13-diazatricyclo[8.4.1.05,15]pentadeca-1(15),2,4,13-tetraen-12-yl)-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 123381663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).