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

C30H30FN3O3 — CID 59131611

IUPAC5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccc(F)c(C#N)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C30H30FN3O3/c1-30(2)36-27-25(16-20-9-5-3-6-10-20)33-29(35)34(19-22-13-14-24(31)23(15-22)18-32)26(28(27)37-30)17-21-11-7-4-8-12-21/h3-15,25-28H,16-17,19H2,1-2H3,(H,33,35)/t25-,26-,27+,28+/m1/s1
InChIKeySLHLJJSGCIUAIU-VIJSPRBVSA-N
MW499.59 g/mol
LogP4.97
Rot. Bonds6

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

5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (PubChem CID 59131611) has the molecular formula C30H30FN3O3 and a molecular weight of 499.59 g/mol. Its IUPAC name is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
PubChem CID59131611
Molecular FormulaC30H30FN3O3
Molecular Weight499.59 g/mol
Exact Mass499.23
IUPAC Name5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccc(F)c(C#N)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C30H30FN3O3/c1-30(2)36-27-25(16-20-9-5-3-6-10-20)33-29(35)34(19-22-13-14-24(31)23(15-22)18-32)26(28(27)37-30)17-21-11-7-4-8-12-21/h3-15,25-28H,16-17,19H2,1-2H3,(H,33,35)/t25-,26-,27+,28+/m1/s1
InChIKeySLHLJJSGCIUAIU-VIJSPRBVSA-N
XLogP4.97
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (CID 59131611) is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N(Cc1ccc(F)c(C#N)c1)[C@@H]2Cc1ccccc1.
What is the InChIKey of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is SLHLJJSGCIUAIU-VIJSPRBVSA-N. The full InChI is InChI=1S/C30H30FN3O3/c1-30(2)36-27-25(16-20-9-5-3-6-10-20)33-29(35)34(19-22-13-14-24(31)23(15-22)18-32)26(28(27)37-30)17-21-11-7-4-8-12-21/h3-15,25-28H,16-17,19H2,1-2H3,(H,33,35)/t25-,26-,27+,28+/m1/s1.
What are the key properties of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile?
5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 499.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59131611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).