2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

C25H28F2N4O2 — CID 166978663

About 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide

2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (PubChem CID 166978663) has the molecular formula C25H28F2N4O2 and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

Molecular Properties

• Compound Name: 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
• PubChem CID: 166978663
• Molecular Formula: C25H28F2N4O2
• Molecular Weight: 454.52 g/mol
• Exact Mass: 454.22
• IUPAC Name: 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide
• SMILES: C=C1C(O)=C2C(=C3CCC3)N(CC)CC3CC(N)C(=C1C(=O)NCc1ccc(F)cc1F)N23
• InChI: InChI=1S/C25H28F2N4O2/c1-3-30-12-17-10-19(28)22-20(25(33)29-11-15-7-8-16(26)9-18(15)27)13(2)24(32)23(31(17)22)21(30)14-5-4-6-14/h7-9,17,19,32H,2-6,10-12,28H2,1H3,(H,29,33)
• InChIKey: RXFOEVUQMXRFLS-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 81.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.52
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The IUPAC name of 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide (CID 166978663) is 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide.

What is the SMILES notation for 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The canonical SMILES for 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is C=C1C(O)=C2C(=C3CCC3)N(CC)CC3CC(N)C(=C1C(=O)NCc1ccc(F)cc1F)N23.

What is the InChIKey of 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

The InChIKey is RXFOEVUQMXRFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2/c1-3-30-12-17-10-19(28)22-20(25(33)29-11-15-7-8-16(26)9-18(15)27)13(2)24(32)23(31(17)22)21(30)14-5-4-6-14/h7-9,17,19,32H,2-6,10-12,28H2,1H3,(H,29,33).

What are the key properties of 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide?

2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide has a molecular weight of 454.52 g/mol, XLogP of 3.35, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-cyclobutylidene-N-[(2,4-difluorophenyl)methyl]-6-ethyl-9-hydroxy-10-methylidene-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-11-carboxamide is sourced from PubChem (CID 166978663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).