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

C34H38FN3O3 — CID 59952989

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

5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (PubChem CID 59952989) has the molecular formula C34H38FN3O3 and a molecular weight of 555.69 g/mol. Its IUPAC name is 5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
• PubChem CID: 59952989
• Molecular Formula: C34H38FN3O3
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.29
• IUPAC Name: 5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
• SMILES: CCCCN1C(=O)N(Cc2ccc(F)c(C#N)c2)[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@H]1Cc1ccccc1
• InChI: InChI=1S/C34H38FN3O3/c1-4-5-18-37-29(20-24-12-8-6-9-13-24)31-32(41-34(2,3)40-31)30(21-25-14-10-7-11-15-25)38(33(37)39)23-26-16-17-28(35)27(19-26)22-36/h6-17,19,29-32H,4-5,18,20-21,23H2,1-3H3/t29-,30-,31?,32?/m1/s1
• InChIKey: KDAOYQYFVBWPRP-NXFCCEIPSA-N
• XLogP: 6.48
• TPSA: 65.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (CID 59952989) is 5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile.

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

The canonical SMILES for 5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile is CCCCN1C(=O)N(Cc2ccc(F)c(C#N)c2)[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@H]1Cc1ccccc1.

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

The InChIKey is KDAOYQYFVBWPRP-NXFCCEIPSA-N. The full InChI is InChI=1S/C34H38FN3O3/c1-4-5-18-37-29(20-24-12-8-6-9-13-24)31-32(41-34(2,3)40-31)30(21-25-14-10-7-11-15-25)38(33(37)39)23-26-16-17-28(35)27(19-26)22-36/h6-17,19,29-32H,4-5,18,20-21,23H2,1-3H3/t29-,30-,31?,32?/m1/s1.

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

5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 555.69 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(4R,8R)-4,8-dibenzyl-7-butyl-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59952989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).