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

C26H34N2O3 — CID 100984890

IUPAC(3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC(C)c1ccc(C[C@H]2NC(=O)N[C@H](Cc3ccc(C(C)C)cc3)[C@@H]3OCO[C@H]32)cc1
InChIInChI=1S/C26H34N2O3/c1-16(2)20-9-5-18(6-10-20)13-22-24-25(31-15-30-24)23(28-26(29)27-22)14-19-7-11-21(12-8-19)17(3)4/h5-12,16-17,22-25H,13-15H2,1-4H3,(H2,27,28,29)/t22-,23-,24+,25+/m1/s1
InChIKeyXFPKRZDNKNHJNA-NGSHPTGOSA-N
MW422.57 g/mol
LogP4.51
Rot. Bonds6

About (3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)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-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 100984890) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)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-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID100984890
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC(C)c1ccc(C[C@H]2NC(=O)N[C@H](Cc3ccc(C(C)C)cc3)[C@@H]3OCO[C@H]32)cc1
InChIInChI=1S/C26H34N2O3/c1-16(2)20-9-5-18(6-10-20)13-22-24-25(31-15-30-24)23(28-26(29)27-22)14-19-7-11-21(12-8-19)17(3)4/h5-12,16-17,22-25H,13-15H2,1-4H3,(H2,27,28,29)/t22-,23-,24+,25+/m1/s1
InChIKeyXFPKRZDNKNHJNA-NGSHPTGOSA-N
XLogP4.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)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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Related Compounds

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1-piperidin-2-yl-2-(4-propan-2-ylphenyl)ethanone
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5-methyl-2-[(4-propan-2-ylphenyl)methyl]piperidine
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4-ethyl-2-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-one
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2-methyl-3-[(4-propan-2-ylphenyl)methyl]cyclopentan-1-amine
CID 64909833
1-(oxolan-3-yl)-3-(4-propan-2-ylphenyl)propan-2-one
CID 103986247
ethane;1-ethyl-4-propan-2-ylbenzene
CID 145053715
1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110807177
1-(3-methyloxan-4-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 114241844
4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)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-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 100984890) is (3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)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-bis[(4-propan-2-ylphenyl)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-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CC(C)c1ccc(C[C@H]2NC(=O)N[C@H](Cc3ccc(C(C)C)cc3)[C@@H]3OCO[C@H]32)cc1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is XFPKRZDNKNHJNA-NGSHPTGOSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-16(2)20-9-5-18(6-10-20)13-22-24-25(31-15-30-24)23(28-26(29)27-22)14-19-7-11-21(12-8-19)17(3)4/h5-12,16-17,22-25H,13-15H2,1-4H3,(H2,27,28,29)/t22-,23-,24+,25+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)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-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 422.57 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-4,8-bis[(4-propan-2-ylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 100984890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).