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

C44H42FN3O4 — CID 59131664

IUPAC5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-[(3-phenylmethoxyphenyl)methyl]-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(Cc1cccc(OCc3ccccc3)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C44H42FN3O4/c1-44(2)51-41-39(25-31-13-6-3-7-14-31)47(28-34-19-12-20-37(24-34)50-30-33-17-10-5-11-18-33)43(49)48(29-35-21-22-38(45)36(23-35)27-46)40(42(41)52-44)26-32-15-8-4-9-16-32/h3-24,39-42H,25-26,28-30H2,1-2H3/t39-,40-,41+,42+/m1/s1
InChIKeyJROSTAWYAQNKDP-GLGKVNTQSA-N
MW695.84 g/mol
LogP8.46
Rot. Bonds11

About 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-[(3-phenylmethoxyphenyl)methyl]-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-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (PubChem CID 59131664) has the molecular formula C44H42FN3O4 and a molecular weight of 695.84 g/mol. Its IUPAC name is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-[(3-phenylmethoxyphenyl)methyl]-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-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile
PubChem CID59131664
Molecular FormulaC44H42FN3O4
Molecular Weight695.84 g/mol
Exact Mass695.32
IUPAC Name5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-[(3-phenylmethoxyphenyl)methyl]-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(Cc1cccc(OCc3ccccc3)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C44H42FN3O4/c1-44(2)51-41-39(25-31-13-6-3-7-14-31)47(28-34-19-12-20-37(24-34)50-30-33-17-10-5-11-18-33)43(49)48(29-35-21-22-38(45)36(23-35)27-46)40(42(41)52-44)26-32-15-8-4-9-16-32/h3-24,39-42H,25-26,28-30H2,1-2H3/t39-,40-,41+,42+/m1/s1
InChIKeyJROSTAWYAQNKDP-GLGKVNTQSA-N
XLogP8.46
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.84
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-[(3-phenylmethoxyphenyl)methyl]-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-[(3-phenylmethoxyphenyl)methyl]-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-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile (CID 59131664) is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-[(3-phenylmethoxyphenyl)methyl]-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-phenylmethoxyphenyl)methyl]-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-phenylmethoxyphenyl)methyl]-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(Cc1cccc(OCc3ccccc3)c1)[C@@H]2Cc1ccccc1.
What is the InChIKey of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-[(3-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is JROSTAWYAQNKDP-GLGKVNTQSA-N. The full InChI is InChI=1S/C44H42FN3O4/c1-44(2)51-41-39(25-31-13-6-3-7-14-31)47(28-34-19-12-20-37(24-34)50-30-33-17-10-5-11-18-33)43(49)48(29-35-21-22-38(45)36(23-35)27-46)40(42(41)52-44)26-32-15-8-4-9-16-32/h3-24,39-42H,25-26,28-30H2,1-2H3/t39-,40-,41+,42+/m1/s1.
What are the key properties of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-7-[(3-phenylmethoxyphenyl)methyl]-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-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 695.84 g/mol, XLogP of 8.46, 11 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-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59131664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).