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

C48H58N2O7 — CID 10723907

IUPAC(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc(COC3CCCCO3)cc1)C(=O)N(Cc1ccc(COC3CCCCO3)cc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C48H58N2O7/c1-48(2)56-45-41(29-35-13-5-3-6-14-35)49(31-37-19-23-39(24-20-37)33-54-43-17-9-11-27-52-43)47(51)50(42(46(45)57-48)30-36-15-7-4-8-16-36)32-38-21-25-40(26-22-38)34-55-44-18-10-12-28-53-44/h3-8,13-16,19-26,41-46H,9-12,17-18,27-34H2,1-2H3/t41-,42-,43?,44?,45+,46+/m1/s1
InChIKeyJOZRSMWTELVCOK-HYAVFZCESA-N
MW775.00 g/mol
LogP8.95
Rot. Bonds14

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

(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 10723907) has the molecular formula C48H58N2O7 and a molecular weight of 775.00 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]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)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID10723907
Molecular FormulaC48H58N2O7
Molecular Weight775.00 g/mol
Exact Mass774.42
IUPAC Name(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc(COC3CCCCO3)cc1)C(=O)N(Cc1ccc(COC3CCCCO3)cc1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C48H58N2O7/c1-48(2)56-45-41(29-35-13-5-3-6-14-35)49(31-37-19-23-39(24-20-37)33-54-43-17-9-11-27-52-43)47(51)50(42(46(45)57-48)30-36-15-7-4-8-16-36)32-38-21-25-40(26-22-38)34-55-44-18-10-12-28-53-44/h3-8,13-16,19-26,41-46H,9-12,17-18,27-34H2,1-2H3/t41-,42-,43?,44?,45+,46+/m1/s1
InChIKeyJOZRSMWTELVCOK-HYAVFZCESA-N
XLogP8.95
TPSA78.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.00
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one with MolForge

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Related Compounds

(3aS,4S,8R,8aR)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-6-phenoxy-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3,2]diazaphosphepine
CID 57130121
(3aS,4R,8R,8aS)-2,2-dimethyl-8-[(4-methylphenyl)methyl]-4-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5,7-bis[(4-phenylmethoxyphenyl)methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 71171651
(3aS,5S,6R,6aS)-2,2-dimethyl-5-(oxan-2-yloxymethyl)-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 101398805
(4R,5S,6S,7R)-4,7-dibenzyl-1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxyphenyl]methyl]-5,6-bis(2-methoxyethoxymethoxy)-3-[[4-(oxan-2-yloxymethyl)phenyl]methyl]-1,3-diazepan-2-one
CID 54212001
[4-(oxan-2-yloxymethyl)phenyl]-diphenylphosphane
CID 71336769
2-phenylmethoxyoxetane
CID 23030739
(3aS,4R,8R,8aS)-4,8-bis[(4-hydroxyphenyl)methyl]-7-(1H-indazol-5-ylmethyl)-2,2-dimethyl-5-[[1-(oxan-2-yl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 71211807
2-[(4-chlorophenyl)methoxy]oxolane
CID 102105550
3-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-6-oxo-5-[[3-(pyridin-2-ylcarbamoyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
CID 10652859
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
tert-butyl 5-[[(3aS,4R,8R,8aS)-4,8-dibenzyl-7-(4-butoxybutyl)-2,2-dimethyl-6-oxo-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-5-yl]methyl]-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
CID 89341362
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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]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)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 10723907) is (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]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)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]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)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccccc1)N(Cc1ccc(COC3CCCCO3)cc1)C(=O)N(Cc1ccc(COC3CCCCO3)cc1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is JOZRSMWTELVCOK-HYAVFZCESA-N. The full InChI is InChI=1S/C48H58N2O7/c1-48(2)56-45-41(29-35-13-5-3-6-14-35)49(31-37-19-23-39(24-20-37)33-54-43-17-9-11-27-52-43)47(51)50(42(46(45)57-48)30-36-15-7-4-8-16-36)32-38-21-25-40(26-22-38)34-55-44-18-10-12-28-53-44/h3-8,13-16,19-26,41-46H,9-12,17-18,27-34H2,1-2H3/t41-,42-,43?,44?,45+,46+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 775.00 g/mol, XLogP of 8.95, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5,7-bis[[4-(oxan-2-yloxymethyl)phenyl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 10723907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).