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

C29H32N2O4 — CID 59131827

IUPAC(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccc(OCc3ccccc3)cc1)NC(=O)N[C@@H]2Cc1ccccc1
InChIInChI=1S/C29H32N2O4/c1-29(2)34-26-24(17-20-9-5-3-6-10-20)30-28(32)31-25(27(26)35-29)18-21-13-15-23(16-14-21)33-19-22-11-7-4-8-12-22/h3-16,24-27H,17-19H2,1-2H3,(H2,30,31,32)/t24-,25-,26+,27+/m1/s1
InChIKeyDQHLFPFWGAVQSR-XDZXDJIYSA-N
MW472.59 g/mol
LogP4.62
Rot. Bonds7

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

(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 59131827) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)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)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID59131827
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Name(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccc(OCc3ccccc3)cc1)NC(=O)N[C@@H]2Cc1ccccc1
InChIInChI=1S/C29H32N2O4/c1-29(2)34-26-24(17-20-9-5-3-6-10-20)30-28(32)31-25(27(26)35-29)18-21-13-15-23(16-14-21)33-19-22-11-7-4-8-12-22/h3-16,24-27H,17-19H2,1-2H3,(H2,30,31,32)/t24-,25-,26+,27+/m1/s1
InChIKeyDQHLFPFWGAVQSR-XDZXDJIYSA-N
XLogP4.62
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)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-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
(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
CID 59132158
(3S,6R)-3-benzyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155535405
(3R,6R)-3-methyl-6-[(4-phenylmethoxyphenyl)methyl]piperazine-2,5-dione
CID 155546623
(1S,7R,8S,12S)-8,12-dibenzyl-2,4,6-trioxa-9,11-diazabicyclo[5.5.0]dodecan-10-one
CID 22857227
(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
2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11808654
(5R)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)-1,3-dioxolan-4-one
CID 11066450
(3R,6S)-3-[(4-phenylmethoxyphenyl)methyl]-6-propan-2-ylpiperazine-2,5-dione
CID 155533576
4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-[(3-methylphenyl)methyl]-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 59131333
(3aS,4R,8R,8aS)-4,8-dibenzyl-2,2-dimethyl-5-(pyridin-3-ylmethyl)-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
CID 15337122

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)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)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 59131827) is (3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)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)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)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)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](Cc1ccc(OCc3ccccc3)cc1)NC(=O)N[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is DQHLFPFWGAVQSR-XDZXDJIYSA-N. The full InChI is InChI=1S/C29H32N2O4/c1-29(2)34-26-24(17-20-9-5-3-6-10-20)30-28(32)31-25(27(26)35-29)18-21-13-15-23(16-14-21)33-19-22-11-7-4-8-12-22/h3-16,24-27H,17-19H2,1-2H3,(H2,30,31,32)/t24-,25-,26+,27+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 472.59 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,8R,8aS)-8-benzyl-2,2-dimethyl-4-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 59131827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).