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

C38H38FN3O3 — CID 59131900

IUPAC5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile
SMILESCc1cccc(CN2C(=O)N(Cc3ccc(F)c(C#N)c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C38H38FN3O3/c1-26-11-10-16-29(19-26)24-41-33(21-27-12-6-4-7-13-27)35-36(45-38(2,3)44-35)34(22-28-14-8-5-9-15-28)42(37(41)43)25-30-17-18-32(39)31(20-30)23-40/h4-20,33-36H,21-22,24-25H2,1-3H3/t33-,34-,35+,36+/m1/s1
InChIKeyPCFPYAVRDJGTEF-NWJWHWDBSA-N
MW603.74 g/mol
LogP7.19
Rot. Bonds8

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

5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile (PubChem CID 59131900) has the molecular formula C38H38FN3O3 and a molecular weight of 603.74 g/mol. Its IUPAC name is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile
PubChem CID59131900
Molecular FormulaC38H38FN3O3
Molecular Weight603.74 g/mol
Exact Mass603.29
IUPAC Name5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile
SMILESCc1cccc(CN2C(=O)N(Cc3ccc(F)c(C#N)c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)c1
InChIInChI=1S/C38H38FN3O3/c1-26-11-10-16-29(19-26)24-41-33(21-27-12-6-4-7-13-27)35-36(45-38(2,3)44-35)34(22-28-14-8-5-9-15-28)42(37(41)43)25-30-17-18-32(39)31(20-30)23-40/h4-20,33-36H,21-22,24-25H2,1-3H3/t33-,34-,35+,36+/m1/s1
InChIKeyPCFPYAVRDJGTEF-NWJWHWDBSA-N
XLogP7.19
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.74
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-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-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile (CID 59131900) is 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile is Cc1cccc(CN2C(=O)N(Cc3ccc(F)c(C#N)c3)[C@H](Cc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2Cc2ccccc2)c1.
What is the InChIKey of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile?
The InChIKey is PCFPYAVRDJGTEF-NWJWHWDBSA-N. The full InChI is InChI=1S/C38H38FN3O3/c1-26-11-10-16-29(19-26)24-41-33(21-27-12-6-4-7-13-27)35-36(45-38(2,3)44-35)34(22-28-14-8-5-9-15-28)42(37(41)43)25-30-17-18-32(39)31(20-30)23-40/h4-20,33-36H,21-22,24-25H2,1-3H3/t33-,34-,35+,36+/m1/s1.
What are the key properties of 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile?
5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 603.74 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 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-5-[(3-methylphenyl)methyl]-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 59131900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).