(3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

C43H50FN7O4Si — CID 10581061

IUPAC(3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]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(Cc1ccc3c(cnn3COCC[Si](C)(C)C)c1)C(=O)N(Cc1ccc(N=[N+]=[N-])c(F)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C43H50FN7O4Si/c1-43(2)54-40-38(24-30-12-8-6-9-13-30)49(27-32-17-19-37-34(22-32)26-46-51(37)29-53-20-21-56(3,4)5)42(52)50(28-33-16-18-36(47-48-45)35(44)23-33)39(41(40)55-43)25-31-14-10-7-11-15-31/h6-19,22-23,26,38-41H,20-21,24-25,27-29H2,1-5H3/t38-,39-,40+,41+/m1/s1
InChIKeyAUBCPDHBRODZJF-BHTPUMDESA-N
MW776.00 g/mol
LogP9.61
Rot. Bonds14

About (3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one

(3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (PubChem CID 10581061) has the molecular formula C43H50FN7O4Si and a molecular weight of 776.00 g/mol. Its IUPAC name is (3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]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-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one
PubChem CID10581061
Molecular FormulaC43H50FN7O4Si
Molecular Weight776.00 g/mol
Exact Mass775.37
IUPAC Name(3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]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(Cc1ccc3c(cnn3COCC[Si](C)(C)C)c1)C(=O)N(Cc1ccc(N=[N+]=[N-])c(F)c1)[C@@H]2Cc1ccccc1
InChIInChI=1S/C43H50FN7O4Si/c1-43(2)54-40-38(24-30-12-8-6-9-13-30)49(27-32-17-19-37-34(22-32)26-46-51(37)29-53-20-21-56(3,4)5)42(52)50(28-33-16-18-36(47-48-45)35(44)23-33)39(41(40)55-43)25-31-14-10-7-11-15-31/h6-19,22-23,26,38-41H,20-21,24-25,27-29H2,1-5H3/t38-,39-,40+,41+/m1/s1
InChIKeyAUBCPDHBRODZJF-BHTPUMDESA-N
XLogP9.61
TPSA117.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.00
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]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-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]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-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one (CID 10581061) is (3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]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-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]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-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]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(Cc1ccc3c(cnn3COCC[Si](C)(C)C)c1)C(=O)N(Cc1ccc(N=[N+]=[N-])c(F)c1)[C@@H]2Cc1ccccc1.
What is the InChIKey of (3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
The InChIKey is AUBCPDHBRODZJF-BHTPUMDESA-N. The full InChI is InChI=1S/C43H50FN7O4Si/c1-43(2)54-40-38(24-30-12-8-6-9-13-30)49(27-32-17-19-37-34(22-32)26-46-51(37)29-53-20-21-56(3,4)5)42(52)50(28-33-16-18-36(47-48-45)35(44)23-33)39(41(40)55-43)25-31-14-10-7-11-15-31/h6-19,22-23,26,38-41H,20-21,24-25,27-29H2,1-5H3/t38-,39-,40+,41+/m1/s1.
What are the key properties of (3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one?
(3aS,4R,8R,8aS)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one has a molecular weight of 776.00 g/mol, XLogP of 9.61, 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)-5-[(4-azido-3-fluorophenyl)methyl]-4,8-dibenzyl-2,2-dimethyl-7-[[1-(2-trimethylsilylethoxymethyl)indazol-5-yl]methyl]-3a,4,8,8a-tetrahydro-[1,3]dioxolo[4,5-e][1,3]diazepin-6-one is sourced from PubChem (CID 10581061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).