(9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

C25H20N4O3 — CID 41067448

About (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one

(9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (PubChem CID 41067448) has the molecular formula C25H20N4O3 and a molecular weight of 424.46 g/mol. Its IUPAC name is (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

Molecular Properties

• Compound Name: (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
• PubChem CID: 41067448
• Molecular Formula: C25H20N4O3
• Molecular Weight: 424.46 g/mol
• Exact Mass: 424.15
• IUPAC Name: (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
• SMILES: COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@@H]3c1ccccc1
• InChI: InChI=1S/C25H20N4O3/c1-31-18-12-6-5-10-16(18)23-27-24-22-20(15-8-3-2-4-9-15)21-17(30)11-7-13-19(21)32-25(22)26-14-29(24)28-23/h2-6,8-10,12,14,20H,7,11,13H2,1H3/t20-/m0/s1
• InChIKey: CSYFNZORJONEHW-FQEVSTJZSA-N
• XLogP: 4.33
• TPSA: 78.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The IUPAC name of (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one (CID 41067448) is (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one.

What is the SMILES notation for (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The canonical SMILES for (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CCC1)[C@@H]3c1ccccc1.

What is the InChIKey of (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

The InChIKey is CSYFNZORJONEHW-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H20N4O3/c1-31-18-12-6-5-10-16(18)23-27-24-22-20(15-8-3-2-4-9-15)21-17(30)11-7-13-19(21)32-25(22)26-14-29(24)28-23/h2-6,8-10,12,14,20H,7,11,13H2,1H3/t20-/m0/s1.

What are the key properties of (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one?

(9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one has a molecular weight of 424.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-13-(2-methoxyphenyl)-9-phenyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one is sourced from PubChem (CID 41067448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).