(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

C34H34N2O3 — CID 102457932

IUPAC(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCN1C(=O)N(C)C(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34N2O3/c1-32(2)38-29-30(39-32)34(27-21-13-7-14-22-27,28-23-15-8-16-24-28)36(4)31(37)35(3)33(29,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h5-24,29-30H,1-4H3/t29-,30-/m1/s1
InChIKeyUNOCAWYUZUQOEC-LOYHVIPDSA-N
MW518.66 g/mol
LogP6.39
Rot. Bonds4

About (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 102457932) has the molecular formula C34H34N2O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID102457932
Molecular FormulaC34H34N2O3
Molecular Weight518.66 g/mol
Exact Mass518.26
IUPAC Name(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCN1C(=O)N(C)C(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H34N2O3/c1-32(2)38-29-30(39-32)34(27-21-13-7-14-22-27,28-23-15-8-16-24-28)36(4)31(37)35(3)33(29,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h5-24,29-30H,1-4H3/t29-,30-/m1/s1
InChIKeyUNOCAWYUZUQOEC-LOYHVIPDSA-N
XLogP6.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one with MolForge

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Related Compounds

4,6-dimethyl-3a,6a-diphenyl-1,3-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 657701
2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-ium 6-oxide
CID 11191491
3-methyl-4,4,5-triphenyl-1,3-oxazolidin-2-one
CID 67774392
1,5-dimethyl-5-phenyl-3-trimethylsilylimidazolidine-2,4-dione
CID 140848482
(1S,6R)-2,4,6-trimethyl-7,7-diphenyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione
CID 102466386
(4aR,7aS)-5,7-dimethyl-4a,7a-diphenyl-2,4-dihydro-1H-imidazo[4,5-e][1,2,4]triazine-3,6-dione
CID 7392182
(3aS,8aS)-6-tert-butyl-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
CID 162462396
(3aS,8aS)-N,2,2-trimethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepin-6-amine
CID 101072445
1-fluoro-2,3-dimethyl-2,3-diphenylaziridine
CID 134994319
(5S)-5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione
CID 45095321
5-methyl-2-oxido-5-phenyltriazinane-4,6-dione
CID 163644161
(2R,3R)-2-methyl-2-phenyl-3-propyloxirane
CID 15441965

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 102457932) is (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CN1C(=O)N(C)C(c2ccccc2)(c2ccccc2)[C@@H]2OC(C)(C)O[C@H]2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is UNOCAWYUZUQOEC-LOYHVIPDSA-N. The full InChI is InChI=1S/C34H34N2O3/c1-32(2)38-29-30(39-32)34(27-21-13-7-14-22-27,28-23-15-8-16-24-28)36(4)31(37)35(3)33(29,25-17-9-5-10-18-25)26-19-11-6-12-20-26/h5-24,29-30H,1-4H3/t29-,30-/m1/s1.
What are the key properties of (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 518.66 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-2,2,5,7-tetramethyl-4,4,8,8-tetraphenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 102457932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).