(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

C32H30N2O3 — CID 123797980

IUPAC(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@H]2[C@H](O1)C(c1ccccc1)(c1ccccc1)NC(=O)NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N2O3/c1-30(2)36-27-28(37-30)32(25-19-11-5-12-20-25,26-21-13-6-14-22-26)34-29(35)33-31(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H2,33,34,35)/t27-,28-/m0/s1
InChIKeyDRUIXCJCRHOYQZ-NSOVKSMOSA-N
MW490.60 g/mol
LogP5.71
Rot. Bonds4

About (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 123797980) has the molecular formula C32H30N2O3 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID123797980
Molecular FormulaC32H30N2O3
Molecular Weight490.60 g/mol
Exact Mass490.23
IUPAC Name(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@H]2[C@H](O1)C(c1ccccc1)(c1ccccc1)NC(=O)NC2(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30N2O3/c1-30(2)36-27-28(37-30)32(25-19-11-5-12-20-25,26-21-13-6-14-22-26)34-29(35)33-31(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H2,33,34,35)/t27-,28-/m0/s1
InChIKeyDRUIXCJCRHOYQZ-NSOVKSMOSA-N
XLogP5.71
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 123797980) is (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CC1(C)O[C@H]2[C@H](O1)C(c1ccccc1)(c1ccccc1)NC(=O)NC2(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is DRUIXCJCRHOYQZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H30N2O3/c1-30(2)36-27-28(37-30)32(25-19-11-5-12-20-25,26-21-13-6-14-22-26)34-29(35)33-31(27,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h3-22,27-28H,1-2H3,(H2,33,34,35)/t27-,28-/m0/s1.
What are the key properties of (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 490.60 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-2,2-dimethyl-4,4,8,8-tetraphenyl-3a,5,7,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 123797980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).