3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one

C28H38Cl2N4O3Si — CID 170550516

IUPAC3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one
SMILESCC(C)(C)[Si](C)(C)OCCN1CCc2c(-c3cnn(C4CCCCO4)c3)c3ccc(Cl)c(Cl)c3n2CC1=O
InChIInChI=1S/C28H38Cl2N4O3Si/c1-28(2,3)38(4,5)37-15-13-32-12-11-22-25(19-16-31-34(17-19)24-8-6-7-14-36-24)20-9-10-21(29)26(30)27(20)33(22)18-23(32)35/h9-10,16-17,24H,6-8,11-15,18H2,1-5H3
InChIKeyQOSBQQZRZNANCE-UHFFFAOYSA-N
MW577.63 g/mol
LogP6.92
Rot. Bonds6

About 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one

3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one (PubChem CID 170550516) has the molecular formula C28H38Cl2N4O3Si and a molecular weight of 577.63 g/mol. Its IUPAC name is 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one.

Molecular Properties

Compound Name3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one
PubChem CID170550516
Molecular FormulaC28H38Cl2N4O3Si
Molecular Weight577.63 g/mol
Exact Mass576.21
IUPAC Name3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one
SMILESCC(C)(C)[Si](C)(C)OCCN1CCc2c(-c3cnn(C4CCCCO4)c3)c3ccc(Cl)c(Cl)c3n2CC1=O
InChIInChI=1S/C28H38Cl2N4O3Si/c1-28(2,3)38(4,5)37-15-13-32-12-11-22-25(19-16-31-34(17-19)24-8-6-7-14-36-24)20-9-10-21(29)26(30)27(20)33(22)18-23(32)35/h9-10,16-17,24H,6-8,11-15,18H2,1-5H3
InChIKeyQOSBQQZRZNANCE-UHFFFAOYSA-N
XLogP6.92
TPSA61.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.63
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one?
The IUPAC name of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one (CID 170550516) is 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one.
What is the SMILES notation for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one?
The canonical SMILES for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one is CC(C)(C)[Si](C)(C)OCCN1CCc2c(-c3cnn(C4CCCCO4)c3)c3ccc(Cl)c(Cl)c3n2CC1=O.
What is the InChIKey of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one?
The InChIKey is QOSBQQZRZNANCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38Cl2N4O3Si/c1-28(2,3)38(4,5)37-15-13-32-12-11-22-25(19-16-31-34(17-19)24-8-6-7-14-36-24)20-9-10-21(29)26(30)27(20)33(22)18-23(32)35/h9-10,16-17,24H,6-8,11-15,18H2,1-5H3.
What are the key properties of 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one?
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one has a molecular weight of 577.63 g/mol, XLogP of 6.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7,8-dichloro-11-[1-(oxan-2-yl)pyrazol-4-yl]-2,5-dihydro-1H-[1,4]diazepino[1,7-a]indol-4-one is sourced from PubChem (CID 170550516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).