4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile

C30H36FN5O3 — CID 169414649

About 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile

4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile (PubChem CID 169414649) has the molecular formula C30H36FN5O3 and a molecular weight of 533.65 g/mol. Its IUPAC name is 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile
• PubChem CID: 169414649
• Molecular Formula: C30H36FN5O3
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.28
• IUPAC Name: 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile
• SMILES: CC(C)[C@@H]1CN(Cc2ccc(C#N)cc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1
• InChI: InChI=1S/C30H36FN5O3/c1-20(2)26-18-35(17-23-9-7-22(16-32)8-10-23)19-28(37)33-13-3-5-21-11-12-25(31)24(15-21)30(39)36-14-4-6-27(36)29(38)34-26/h7-12,15,20,26-27H,3-6,13-14,17-19H2,1-2H3,(H,33,37)(H,34,38)/t26-,27-/m0/s1
• InChIKey: PMRCKZWYUFCRFR-SVBPBHIXSA-N
• XLogP: 3.01
• TPSA: 105.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile?

The IUPAC name of 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile (CID 169414649) is 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile is CC(C)[C@@H]1CN(Cc2ccc(C#N)cc2)CC(=O)NCCCc2ccc(F)c(c2)C(=O)N2CCC[C@H]2C(=O)N1.

What is the InChIKey of 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile?

The InChIKey is PMRCKZWYUFCRFR-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H36FN5O3/c1-20(2)26-18-35(17-23-9-7-22(16-32)8-10-23)19-28(37)33-13-3-5-21-11-12-25(31)24(15-21)30(39)36-14-4-6-27(36)29(38)34-26/h7-12,15,20,26-27H,3-6,13-14,17-19H2,1-2H3,(H,33,37)(H,34,38)/t26-,27-/m0/s1.

What are the key properties of 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile?

4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile has a molecular weight of 533.65 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(7S,10R)-22-fluoro-2,8,14-trioxo-10-propan-2-yl-3,9,12,15-tetrazatricyclo[17.3.1.03,7]tricosa-1(22),19(23),20-trien-12-yl]methyl]benzonitrile is sourced from PubChem (CID 169414649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).