2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile

C37H36FN3O3 — CID 59953203

About 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile

2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile (PubChem CID 59953203) has the molecular formula C37H36FN3O3 and a molecular weight of 589.71 g/mol. Its IUPAC name is 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile
• PubChem CID: 59953203
• Molecular Formula: C37H36FN3O3
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.27
• IUPAC Name: 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile
• SMILES: CC1(C)OC2C(O1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)c(C#N)c1)C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1
• InChI: InChI=1S/C37H36FN3O3/c1-37(2)43-34-32(21-26-12-6-3-7-13-26)40(24-28-16-10-5-11-17-28)36(42)41(25-29-18-19-31(38)30(20-29)23-39)33(35(34)44-37)22-27-14-8-4-9-15-27/h3-20,32-35H,21-22,24-25H2,1-2H3/t32-,33-,34?,35?/m1/s1
• InChIKey: KMQTUHVQGADKQN-MIXHAXSFSA-N
• XLogP: 6.88
• TPSA: 65.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile?

The IUPAC name of 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile (CID 59953203) is 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile.

What is the SMILES notation for 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile?

The canonical SMILES for 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile is CC1(C)OC2C(O1)[C@@H](Cc1ccccc1)N(Cc1ccc(F)c(C#N)c1)C(=O)N(Cc1ccccc1)[C@@H]2Cc1ccccc1.

What is the InChIKey of 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile?

The InChIKey is KMQTUHVQGADKQN-MIXHAXSFSA-N. The full InChI is InChI=1S/C37H36FN3O3/c1-37(2)43-34-32(21-26-12-6-3-7-13-26)40(24-28-16-10-5-11-17-28)36(42)41(25-29-18-19-31(38)30(20-29)23-39)33(35(34)44-37)22-27-14-8-4-9-15-27/h3-20,32-35H,21-22,24-25H2,1-2H3/t32-,33-,34?,35?/m1/s1.

What are the key properties of 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile?

2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile has a molecular weight of 589.71 g/mol, XLogP of 6.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[[(4R,8R)-4,7,8-tribenzyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]benzonitrile is sourced from PubChem (CID 59953203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).