(4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione

C32H30F2N6O3 — CID 170685615

About (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione

(4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione (PubChem CID 170685615) has the molecular formula C32H30F2N6O3 and a molecular weight of 584.63 g/mol. Its IUPAC name is (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione.

Molecular Properties

• Compound Name: (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione
• PubChem CID: 170685615
• Molecular Formula: C32H30F2N6O3
• Molecular Weight: 584.63 g/mol
• Exact Mass: 584.23
• IUPAC Name: (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione
• SMILES: [C-]#[N+]c1ccc2c(n1)c1c(c(=O)n2C)N(CCOC)C(=O)[C@H]2CN(C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H](C)CN12
• InChI: InChI=1S/C32H30F2N6O3/c1-19-17-40-25(18-39(19)28(20-5-9-22(33)10-6-20)21-7-11-23(34)12-8-21)31(41)38(15-16-43-4)30-29(40)27-24(37(3)32(30)42)13-14-26(35-2)36-27/h5-14,19,25,28H,15-18H2,1,3-4H3/t19-,25-/m1/s1
• InChIKey: RAZOBCCJILOVKC-KBMIEXCESA-N
• XLogP: 4.42
• TPSA: 75.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione?

The IUPAC name of (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione (CID 170685615) is (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione.

What is the SMILES notation for (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione?

The canonical SMILES for (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione is [C-]#[N+]c1ccc2c(n1)c1c(c(=O)n2C)N(CCOC)C(=O)[C@H]2CN(C(c3ccc(F)cc3)c3ccc(F)cc3)[C@H](C)CN12.

What is the InChIKey of (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione?

The InChIKey is RAZOBCCJILOVKC-KBMIEXCESA-N. The full InChI is InChI=1S/C32H30F2N6O3/c1-19-17-40-25(18-39(19)28(20-5-9-22(33)10-6-20)21-7-11-23(34)12-8-21)31(41)38(15-16-43-4)30-29(40)27-24(37(3)32(30)42)13-14-26(35-2)36-27/h5-14,19,25,28H,15-18H2,1,3-4H3/t19-,25-/m1/s1.

What are the key properties of (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione?

(4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione has a molecular weight of 584.63 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-5-[bis(4-fluorophenyl)methyl]-16-isocyano-9-(2-methoxyethyl)-4,12-dimethyl-2,5,9,12,17-pentazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13(18),14,16-tetraene-8,11-dione is sourced from PubChem (CID 170685615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).