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

C32H34FN3O3 — CID 59953209

About 5-[[(4R,8R)-4,8-dibenzyl-7-ethyl-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-ethyl-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 59953209) has the molecular formula C32H34FN3O3 and a molecular weight of 527.64 g/mol. Its IUPAC name is 5-[[(4R,8R)-4,8-dibenzyl-7-ethyl-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-ethyl-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: 59953209
• Molecular Formula: C32H34FN3O3
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.26
• IUPAC Name: 5-[[(4R,8R)-4,8-dibenzyl-7-ethyl-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: CCN1C(=O)N(Cc2ccc(F)c(C#N)c2)[C@H](Cc2ccccc2)C2OC(C)(C)OC2[C@H]1Cc1ccccc1
• InChI: InChI=1S/C32H34FN3O3/c1-4-35-27(18-22-11-7-5-8-12-22)29-30(39-32(2,3)38-29)28(19-23-13-9-6-10-14-23)36(31(35)37)21-24-15-16-26(33)25(17-24)20-34/h5-17,27-30H,4,18-19,21H2,1-3H3/t27-,28-,29?,30?/m1/s1
• InChIKey: GXPKQTSYYMMEOA-FSOBKABBSA-N
• XLogP: 5.70
• TPSA: 65.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.70
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-ethyl-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-ethyl-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 59953209) is 5-[[(4R,8R)-4,8-dibenzyl-7-ethyl-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-ethyl-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-ethyl-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 CCN1C(=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-ethyl-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 GXPKQTSYYMMEOA-FSOBKABBSA-N. The full InChI is InChI=1S/C32H34FN3O3/c1-4-35-27(18-22-11-7-5-8-12-22)29-30(39-32(2,3)38-29)28(19-23-13-9-6-10-14-23)36(31(35)37)21-24-15-16-26(33)25(17-24)20-34/h5-17,27-30H,4,18-19,21H2,1-3H3/t27-,28-,29?,30?/m1/s1.

What are the key properties of 5-[[(4R,8R)-4,8-dibenzyl-7-ethyl-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-ethyl-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 527.64 g/mol, XLogP of 5.70, 7 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-ethyl-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 59953209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).