(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene

C63H69F3N18 — CID 157182433

About (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene

(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene (PubChem CID 157182433) has the molecular formula C63H69F3N18 and a molecular weight of 1153.47 g/mol. Its IUPAC name is (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene.

Molecular Properties

• Compound Name: (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene
• PubChem CID: 157182433
• Molecular Formula: C63H69F3N18
• Molecular Weight: 1153.47 g/mol
• Exact Mass: 1152.70
• IUPAC Name: (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene
• SMILES: [2H]C1([2H])CC2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=C)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=C)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=C)c3cnn4ccc(nc34)N2C1
• InChI: InChI=1S/3C21H23FN6/c3*1-13-5-6-18-16(10-15(22)11-23-18)19-4-3-8-27(19)20-7-9-28-21(26-20)17(12-24-28)14(2)25-13/h3*7,9-13,19,25H,2-6,8H2,1H3/t13-,19?;13-,19+;13-,19-/m111/s1/i3*3D2,5D2,6D2
• InChIKey: AOSLPAVNRMWXQR-HIETUWKGSA-N
• XLogP: 10.50
• TPSA: 175.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.47
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene?

The IUPAC name of (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene (CID 157182433) is (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene.

What is the SMILES notation for (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene?

The canonical SMILES for (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene is [2H]C1([2H])CC2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=C)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=C)c3cnn4ccc(nc34)N2C1.[2H]C1([2H])C[C@H]2c3cc(F)cnc3C([2H])([2H])C([2H])([2H])[C@@H](C)NC(=C)c3cnn4ccc(nc34)N2C1.

What is the InChIKey of (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene?

The InChIKey is AOSLPAVNRMWXQR-HIETUWKGSA-N. The full InChI is InChI=1S/3C21H23FN6/c3*1-13-5-6-18-16(10-15(22)11-23-18)19-4-3-8-27(19)20-7-9-28-21(26-20)17(12-24-28)14(2)25-13/h3*7,9-13,19,25H,2-6,8H2,1H3/t13-,19?;13-,19+;13-,19-/m111/s1/i3*3D2,5D2,6D2.

What are the key properties of (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene?

(6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene has a molecular weight of 1153.47 g/mol, XLogP of 10.50, 0 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(6R,15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene;(15R)-4,4,13,13,14,14-hexadeuterio-9-fluoro-15-methyl-17-methylidene-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaene is sourced from PubChem (CID 157182433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).