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

C41H44FN3O4 — CID 59131599

IUPAC5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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)N(Cc1ccc(F)c(C#N)c1)C(=O)N(CCCCOCc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C41H44FN3O4/c1-41(2)48-38-36(25-30-14-6-3-7-15-30)44(22-12-13-23-47-29-32-18-10-5-11-19-32)40(46)45(28-33-20-21-35(42)34(24-33)27-43)37(39(38)49-41)26-31-16-8-4-9-17-31/h3-11,14-21,24,36-39H,12-13,22-23,25-26,28-29H2,1-2H3/t36-,37-,38+,39+/m1/s1
InChIKeyCUNYCILEGUQSPT-AJWAGCPHSA-N
MW661.82 g/mol
LogP7.67
Rot. Bonds13

About 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (PubChem CID 59131599) has the molecular formula C41H44FN3O4 and a molecular weight of 661.82 g/mol. Its IUPAC name is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
PubChem CID59131599
Molecular FormulaC41H44FN3O4
Molecular Weight661.82 g/mol
Exact Mass661.33
IUPAC Name5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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)N(Cc1ccc(F)c(C#N)c1)C(=O)N(CCCCOCc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C41H44FN3O4/c1-41(2)48-38-36(25-30-14-6-3-7-15-30)44(22-12-13-23-47-29-32-18-10-5-11-19-32)40(46)45(28-33-20-21-35(42)34(24-33)27-43)37(39(38)49-41)26-31-16-8-4-9-17-31/h3-11,14-21,24,36-39H,12-13,22-23,25-26,28-29H2,1-2H3/t36-,37-,38+,39+/m1/s1
InChIKeyCUNYCILEGUQSPT-AJWAGCPHSA-N
XLogP7.67
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (CID 59131599) is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-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-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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)N(Cc1ccc(F)c(C#N)c1)C(=O)N(CCCCOCc1ccccc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is CUNYCILEGUQSPT-AJWAGCPHSA-N. The full InChI is InChI=1S/C41H44FN3O4/c1-41(2)48-38-36(25-30-14-6-3-7-15-30)44(22-12-13-23-47-29-32-18-10-5-11-19-32)40(46)45(28-33-20-21-35(42)34(24-33)27-43)37(39(38)49-41)26-31-16-8-4-9-17-31/h3-11,14-21,24,36-39H,12-13,22-23,25-26,28-29H2,1-2H3/t36-,37-,38+,39+/m1/s1.
What are the key properties of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[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-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 661.82 g/mol, XLogP of 7.67, 13 rotatable bonds, 0 hydrogen bond donors, and 5 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-7-(4-phenylmethoxybutyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59131599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).