(E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine

C30H37FN8O3 — CID 139354725

About (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine

(E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine (PubChem CID 139354725) has the molecular formula C30H37FN8O3 and a molecular weight of 576.68 g/mol. Its IUPAC name is (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine.

Molecular Properties

• Compound Name: (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine
• PubChem CID: 139354725
• Molecular Formula: C30H37FN8O3
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.30
• IUPAC Name: (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine
• SMILES: CN/C(=C(\N)OC)c1cnc2c3ccc(/C(=C(/N)OC)N(C)N)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1
• InChI: InChI=1S/C30H37FN8O3/c1-35-24(28(32)40-3)18-15-23-25(36-16-18)20-9-10-22(27(38(2)34)29(33)41-4)37-30(20)39(23)26(17-11-13-42-14-12-17)19-7-5-6-8-21(19)31/h5-10,15-17,26,35H,11-14,32-34H2,1-4H3/b28-24+,29-27+/t26-/m0/s1
• InChIKey: DSASRCULMLRBJY-TVRWKCENSA-N
• XLogP: 3.23
• TPSA: 151.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine?

The IUPAC name of (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine (CID 139354725) is (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine.

What is the SMILES notation for (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine?

The canonical SMILES for (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine is CN/C(=C(\N)OC)c1cnc2c3ccc(/C(=C(/N)OC)N(C)N)nc3n([C@H](c3ccccc3F)C3CCOCC3)c2c1.

What is the InChIKey of (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine?

The InChIKey is DSASRCULMLRBJY-TVRWKCENSA-N. The full InChI is InChI=1S/C30H37FN8O3/c1-35-24(28(32)40-3)18-15-23-25(36-16-18)20-9-10-22(27(38(2)34)29(33)41-4)37-30(20)39(23)26(17-11-13-42-14-12-17)19-7-5-6-8-21(19)31/h5-10,15-17,26,35H,11-14,32-34H2,1-4H3/b28-24+,29-27+/t26-/m0/s1.

What are the key properties of (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine?

(E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine has a molecular weight of 576.68 g/mol, XLogP of 3.23, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[11-[(E)-2-amino-1-[amino(methyl)amino]-2-methoxyethenyl]-8-[(S)-(2-fluorophenyl)-(oxan-4-yl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl]-1-methoxy-N'-methylethene-1,2-diamine is sourced from PubChem (CID 139354725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).