tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate

C30H44N2O5Si — CID 132542460

IUPACtert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate
SMILESCOc1ccc(N2CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)(C)C)CN(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C30H44N2O5Si/c1-29(2,3)36-28(33)26-19-31(22-11-15-24(34-7)16-12-22)21-32(23-13-17-25(35-8)18-14-23)20-27(26)37-38(9,10)30(4,5)6/h11-18H,19-21H2,1-10H3
InChIKeyJRCNHCLEYQPPKI-UHFFFAOYSA-N
MW540.78 g/mol
LogP6.61
Rot. Bonds7

About tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate

tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate (PubChem CID 132542460) has the molecular formula C30H44N2O5Si and a molecular weight of 540.78 g/mol. Its IUPAC name is tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate
PubChem CID132542460
Molecular FormulaC30H44N2O5Si
Molecular Weight540.78 g/mol
Exact Mass540.30
IUPAC Nametert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate
SMILESCOc1ccc(N2CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)(C)C)CN(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C30H44N2O5Si/c1-29(2,3)36-28(33)26-19-31(22-11-15-24(34-7)16-12-22)21-32(23-13-17-25(35-8)18-14-23)20-27(26)37-38(9,10)30(4,5)6/h11-18H,19-21H2,1-10H3
InChIKeyJRCNHCLEYQPPKI-UHFFFAOYSA-N
XLogP6.61
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.78
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 5-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-2-phenyl-2,4-dihydropyrimidine-6-carboxylate
CID 102223693
tert-butyl (2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 11517348
[3,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-(4-methoxyphenyl)methanone
CID 10950821
tert-butyl 2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-2-oxoacetate
CID 113097949
methyl 2-[tert-butyl(dimethyl)silyl]oxy-4-methoxybenzoate
CID 91737509
methyl 5-[tert-butyl(dimethyl)silyl]oxy-2-methoxybenzoate
CID 18464864
[5-[tert-butyl(dimethyl)silyl]oxy-3-(4-methoxyphenyl)-2-phenyl-3,6-dihydrooxazin-4-yl]-piperidin-1-ylmethanone
CID 132508017
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 113198091
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
tert-butyl 6-methoxy-1-benzofuran-3-carboxylate
CID 102421543
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxyindole-1-carboxylate
CID 16654571
tert-butyl 6-methoxy-2-piperazin-1-ylquinazoline-4-carboxylate
CID 69465845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate?
The IUPAC name of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate (CID 132542460) is tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate is COc1ccc(N2CC(O[Si](C)(C)C(C)(C)C)=C(C(=O)OC(C)(C)C)CN(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate?
The InChIKey is JRCNHCLEYQPPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O5Si/c1-29(2,3)36-28(33)26-19-31(22-11-15-24(34-7)16-12-22)21-32(23-13-17-25(35-8)18-14-23)20-27(26)37-38(9,10)30(4,5)6/h11-18H,19-21H2,1-10H3.
What are the key properties of tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate?
tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate has a molecular weight of 540.78 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[tert-butyl(dimethyl)silyl]oxy-1,3-bis(4-methoxyphenyl)-4,7-dihydro-2H-1,3-diazepine-5-carboxylate is sourced from PubChem (CID 132542460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).