[6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

C50H46N10O3 — CID 157063557

About [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine

[6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (PubChem CID 157063557) has the molecular formula C50H46N10O3 and a molecular weight of 834.99 g/mol. Its IUPAC name is [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.

Molecular Properties

• Compound Name: [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
• PubChem CID: 157063557
• Molecular Formula: C50H46N10O3
• Molecular Weight: 834.99 g/mol
• Exact Mass: 834.38
• IUPAC Name: [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine
• SMILES: C.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCN(C(=O)c1ccccc1)C3.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCNC3
• InChI: InChI=1S/C28H23N5O2.C21H19N5O.CH4/c29-27-26-25(30-18-31-27)23-17-32(28(34)19-7-3-1-4-8-19)16-15-24(23)33(26)20-11-13-22(14-12-20)35-21-9-5-2-6-10-21;22-21-20-19(24-13-25-21)17-12-23-11-10-18(17)26(20)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15;/h1-14,18H,15-17H2,(H2,29,30,31);1-9,13,23H,10-12H2,(H2,22,24,25);1H4
• InChIKey: ABPKRFPAJFJDLT-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 164.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.99
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?

The IUPAC name of [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine (CID 157063557) is [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine.

What is the SMILES notation for [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?

The canonical SMILES for [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is C.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCN(C(=O)c1ccccc1)C3.Nc1ncnc2c3c(n(-c4ccc(Oc5ccccc5)cc4)c12)CCNC3.

What is the InChIKey of [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?

The InChIKey is ABPKRFPAJFJDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2.C21H19N5O.CH4/c29-27-26-25(30-18-31-27)23-17-32(28(34)19-7-3-1-4-8-19)16-15-24(23)33(26)20-11-13-22(14-12-20)35-21-9-5-2-6-10-21;22-21-20-19(24-13-25-21)17-12-23-11-10-18(17)26(20)14-6-8-16(9-7-14)27-15-4-2-1-3-5-15;/h1-14,18H,15-17H2,(H2,29,30,31);1-9,13,23H,10-12H2,(H2,22,24,25);1H4.

What are the key properties of [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine?

[6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine has a molecular weight of 834.99 g/mol, XLogP of 9.07, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-amino-8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-12-yl]-phenylmethanone;methane;8-(4-phenoxyphenyl)-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-6-amine is sourced from PubChem (CID 157063557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).