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

C22H26N2O3 — CID 100984884

IUPAC(3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCc1ccc(C[C@H]2NC(=O)N[C@H](Cc3ccc(C)cc3)[C@@H]3OCO[C@H]32)cc1
InChIInChI=1S/C22H26N2O3/c1-14-3-7-16(8-4-14)11-18-20-21(27-13-26-20)19(24-22(25)23-18)12-17-9-5-15(2)6-10-17/h3-10,18-21H,11-13H2,1-2H3,(H2,23,24,25)/t18-,19-,20+,21+/m1/s1
InChIKeyBPUKRNFTSQEQJK-CGXNFDGLSA-N
MW366.46 g/mol
LogP2.88
Rot. Bonds4

About (3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)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-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 100984884) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)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-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID100984884
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCc1ccc(C[C@H]2NC(=O)N[C@H](Cc3ccc(C)cc3)[C@@H]3OCO[C@H]32)cc1
InChIInChI=1S/C22H26N2O3/c1-14-3-7-16(8-4-14)11-18-20-21(27-13-26-20)19(24-22(25)23-18)12-17-9-5-15(2)6-10-17/h3-10,18-21H,11-13H2,1-2H3,(H2,23,24,25)/t18-,19-,20+,21+/m1/s1
InChIKeyBPUKRNFTSQEQJK-CGXNFDGLSA-N
XLogP2.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)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

(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
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CID 3282669
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2-[(4-methylphenyl)methyl]pyrrolidine
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(4R,5R,6R)-5-(2-methoxyethoxymethoxy)-4-[(4-methylphenyl)methyl]-6-(2-phenylethyl)-1,3-diazinan-2-one
CID 59132187
3,3-dimethyl-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 3024932

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)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-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 100984884) is (3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is Cc1ccc(C[C@H]2NC(=O)N[C@H](Cc3ccc(C)cc3)[C@@H]3OCO[C@H]32)cc1.
What is the InChIKey of (3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is BPUKRNFTSQEQJK-CGXNFDGLSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-14-3-7-16(8-4-14)11-18-20-21(27-13-26-20)19(24-22(25)23-18)12-17-9-5-15(2)6-10-17/h3-10,18-21H,11-13H2,1-2H3,(H2,23,24,25)/t18-,19-,20+,21+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-4,8-bis[(4-methylphenyl)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-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 366.46 g/mol, XLogP of 2.88, 4 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-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 100984884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).