(3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

C23H28N2O4 — CID 10810758

IUPAC(3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCCOC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N[C@@H]2Cc1ccccc1
InChIInChI=1S/C23H28N2O4/c1-3-27-23(2)28-20-18(14-16-10-6-4-7-11-16)24-22(26)25-19(21(20)29-23)15-17-12-8-5-9-13-17/h4-13,18-21H,3,14-15H2,1-2H3,(H2,24,25,26)/t18-,19-,20+,21+/m1/s1
InChIKeyRUIWQENCIZWOGO-CGXNFDGLSA-N
MW396.49 g/mol
LogP3.02
Rot. Bonds6

About (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

(3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 10810758) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID10810758
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCCOC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N[C@@H]2Cc1ccccc1
InChIInChI=1S/C23H28N2O4/c1-3-27-23(2)28-20-18(14-16-10-6-4-7-11-16)24-22(26)25-19(21(20)29-23)15-17-12-8-5-9-13-17/h4-13,18-21H,3,14-15H2,1-2H3,(H2,24,25,26)/t18-,19-,20+,21+/m1/s1
InChIKeyRUIWQENCIZWOGO-CGXNFDGLSA-N
XLogP3.02
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[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 (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 10810758) is (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CCOC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)NC(=O)N[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is RUIWQENCIZWOGO-CGXNFDGLSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-3-27-23(2)28-20-18(14-16-10-6-4-7-11-16)24-22(26)25-19(21(20)29-23)15-17-12-8-5-9-13-17/h4-13,18-21H,3,14-15H2,1-2H3,(H2,24,25,26)/t18-,19-,20+,21+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 396.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-4,8-dibenzyl-2-ethoxy-2-methyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 10810758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).