(8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

C44H38ClN13O3 — CID 157159586

About (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene

(8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (PubChem CID 157159586) has the molecular formula C44H38ClN13O3 and a molecular weight of 832.33 g/mol. Its IUPAC name is (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

Molecular Properties

• Compound Name: (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
• PubChem CID: 157159586
• Molecular Formula: C44H38ClN13O3
• Molecular Weight: 832.33 g/mol
• Exact Mass: 831.29
• IUPAC Name: (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene
• SMILES: Clc1ncc(-c2ccc3nc4n(c3n2)C(c2ccccc2)COC4)cn1.O=C1NC[C@@H]2CN(c3ncc(-c4ccc5nc6n(c5n4)C(c4ccccc4)COC6)cn3)CCN12
• InChI: InChI=1S/C25H24N8O2.C19H14ClN5O/c34-25-28-12-18-13-31(8-9-32(18)25)24-26-10-17(11-27-24)19-6-7-20-23(30-19)33-21(14-35-15-22(33)29-20)16-4-2-1-3-5-16;20-19-21-8-13(9-22-19)14-6-7-15-18(24-14)25-16(10-26-11-17(25)23-15)12-4-2-1-3-5-12/h1-7,10-11,18,21H,8-9,12-15H2,(H,28,34);1-9,16H,10-11H2/t18-,21?;/m1./s1
• InChIKey: AMFDEQWOUTWROZ-APUUZKBCSA-N
• XLogP: 5.88
• TPSA: 167.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	832.33
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?

The IUPAC name of (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene (CID 157159586) is (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene.

What is the SMILES notation for (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?

The canonical SMILES for (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is Clc1ncc(-c2ccc3nc4n(c3n2)C(c2ccccc2)COC4)cn1.O=C1NC[C@@H]2CN(c3ncc(-c4ccc5nc6n(c5n4)C(c4ccccc4)COC6)cn3)CCN12.

What is the InChIKey of (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?

The InChIKey is AMFDEQWOUTWROZ-APUUZKBCSA-N. The full InChI is InChI=1S/C25H24N8O2.C19H14ClN5O/c34-25-28-12-18-13-31(8-9-32(18)25)24-26-10-17(11-27-24)19-6-7-20-23(30-19)33-21(14-35-15-22(33)29-20)16-4-2-1-3-5-16;20-19-21-8-13(9-22-19)14-6-7-15-18(24-14)25-16(10-26-11-17(25)23-15)12-4-2-1-3-5-12/h1-7,10-11,18,21H,8-9,12-15H2,(H,28,34);1-9,16H,10-11H2/t18-,21?;/m1./s1.

What are the key properties of (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene?

(8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene has a molecular weight of 832.33 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-7-[5-(13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl)pyrimidin-2-yl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;4-(2-chloropyrimidin-5-yl)-13-phenyl-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene is sourced from PubChem (CID 157159586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).