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

C38H42N2O3 — CID 59132459

IUPAC(3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCc1ccc(C[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@@H](Cc3ccc(C)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C38H42N2O3/c1-27-15-19-29(20-16-27)23-33-35-36(43-38(3,4)42-35)34(24-30-21-17-28(2)18-22-30)40(26-32-13-9-6-10-14-32)37(41)39(33)25-31-11-7-5-8-12-31/h5-22,33-36H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
InChIKeyRMOPTPYVJGWKQC-NWJWHWDBSA-N
MW574.77 g/mol
LogP7.48
Rot. Bonds8

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

(3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 59132459) has the molecular formula C38H42N2O3 and a molecular weight of 574.77 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.

Molecular Properties

Compound Name(3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID59132459
Molecular FormulaC38H42N2O3
Molecular Weight574.77 g/mol
Exact Mass574.32
IUPAC Name(3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCc1ccc(C[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@@H](Cc3ccc(C)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1
InChIInChI=1S/C38H42N2O3/c1-27-15-19-29(20-16-27)23-33-35-36(43-38(3,4)42-35)34(24-30-21-17-28(2)18-22-30)40(26-32-13-9-6-10-14-32)37(41)39(33)25-31-11-7-5-8-12-31/h5-22,33-36H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1
InChIKeyRMOPTPYVJGWKQC-NWJWHWDBSA-N
XLogP7.48
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.77
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-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 (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The IUPAC name of (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 59132459) is (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one.
What is the SMILES notation for (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The canonical SMILES for (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is Cc1ccc(C[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@@H](Cc3ccc(C)cc3)N(Cc3ccccc3)C(=O)N2Cc2ccccc2)cc1.
What is the InChIKey of (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is RMOPTPYVJGWKQC-NWJWHWDBSA-N. The full InChI is InChI=1S/C38H42N2O3/c1-27-15-19-29(20-16-27)23-33-35-36(43-38(3,4)42-35)34(24-30-21-17-28(2)18-22-30)40(26-32-13-9-6-10-14-32)37(41)39(33)25-31-11-7-5-8-12-31/h5-22,33-36H,23-26H2,1-4H3/t33-,34-,35+,36+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 574.77 g/mol, XLogP of 7.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-5,7-dibenzyl-2,2-dimethyl-4,8-bis[(4-methylphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 59132459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).