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

C40H42FN3O4 — CID 59131675

IUPAC5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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(CCCOCc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C40H42FN3O4/c1-40(2)47-37-35(24-29-13-6-3-7-14-29)43(21-12-22-46-28-31-17-10-5-11-18-31)39(45)44(27-32-19-20-34(41)33(23-32)26-42)36(38(37)48-40)25-30-15-8-4-9-16-30/h3-11,13-20,23,35-38H,12,21-22,24-25,27-28H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKeyXZPOZXWKBYOFRQ-RNATXAOGSA-N
MW647.79 g/mol
LogP7.28
Rot. Bonds12

About 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-(3-phenylmethoxypropyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (PubChem CID 59131675) has the molecular formula C40H42FN3O4 and a molecular weight of 647.79 g/mol. Its IUPAC name is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-(3-phenylmethoxypropyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
PubChem CID59131675
Molecular FormulaC40H42FN3O4
Molecular Weight647.79 g/mol
Exact Mass647.32
IUPAC Name5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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(CCCOCc1ccccc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C40H42FN3O4/c1-40(2)47-37-35(24-29-13-6-3-7-14-29)43(21-12-22-46-28-31-17-10-5-11-18-31)39(45)44(27-32-19-20-34(41)33(23-32)26-42)36(38(37)48-40)25-30-15-8-4-9-16-30/h3-11,13-20,23,35-38H,12,21-22,24-25,27-28H2,1-2H3/t35-,36-,37+,38+/m1/s1
InChIKeyXZPOZXWKBYOFRQ-RNATXAOGSA-N
XLogP7.28
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.79
LogP ≤ 57.28
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-(3-phenylmethoxypropyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 44357106
CID 44357106
CID 9829141
CID 9829141
CID 9873229
CID 9873229
CID 59131599
CID 59131599
CID 59131611
CID 59131611
CID 59131664
CID 59131664
CID 59131900
CID 59131900
CID 59132516
CID 59132516
CID 59952989
CID 59952989
CID 59953203
CID 59953203
CID 59953209
CID 59953209
CID 60043125
CID 60043125

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-(3-phenylmethoxypropyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (CID 59131675) is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-(3-phenylmethoxypropyl)-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-(3-phenylmethoxypropyl)-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(CCCOCc1ccccc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is XZPOZXWKBYOFRQ-RNATXAOGSA-N. The full InChI is InChI=1S/C40H42FN3O4/c1-40(2)47-37-35(24-29-13-6-3-7-14-29)43(21-12-22-46-28-31-17-10-5-11-18-31)39(45)44(27-32-19-20-34(41)33(23-32)26-42)36(38(37)48-40)25-30-15-8-4-9-16-30/h3-11,13-20,23,35-38H,12,21-22,24-25,27-28H2,1-2H3/t35-,36-,37+,38+/m1/s1.
What are the key properties of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-(3-phenylmethoxypropyl)-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-(3-phenylmethoxypropyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 647.79 g/mol, XLogP of 7.28, 12 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-(3-phenylmethoxypropyl)-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59131675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).