6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine

C22H32ClNO4Si — CID 172728052

IUPAC6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine
SMILESCC1(C2C=C(NC3CC3)c3cc(Cl)c(OCOCC[Si](C)(C)C)cc3O2)COC1
InChIInChI=1S/C22H32ClNO4Si/c1-22(12-26-13-22)21-10-18(24-15-5-6-15)16-9-17(23)20(11-19(16)28-21)27-14-25-7-8-29(2,3)4/h9-11,15,21,24H,5-8,12-14H2,1-4H3
InChIKeyHKJOTXCKCYMCFS-UHFFFAOYSA-N
MW438.04 g/mol
LogP4.92
Rot. Bonds9

About 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine

6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine (PubChem CID 172728052) has the molecular formula C22H32ClNO4Si and a molecular weight of 438.04 g/mol. Its IUPAC name is 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine
PubChem CID172728052
Molecular FormulaC22H32ClNO4Si
Molecular Weight438.04 g/mol
Exact Mass437.18
IUPAC Name6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine
SMILESCC1(C2C=C(NC3CC3)c3cc(Cl)c(OCOCC[Si](C)(C)C)cc3O2)COC1
InChIInChI=1S/C22H32ClNO4Si/c1-22(12-26-13-22)21-10-18(24-15-5-6-15)16-9-17(23)20(11-19(16)28-21)27-14-25-7-8-29(2,3)4/h9-11,15,21,24H,5-8,12-14H2,1-4H3
InChIKeyHKJOTXCKCYMCFS-UHFFFAOYSA-N
XLogP4.92
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.04
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine?
The IUPAC name of 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine (CID 172728052) is 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine.
What is the SMILES notation for 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine?
The canonical SMILES for 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine is CC1(C2C=C(NC3CC3)c3cc(Cl)c(OCOCC[Si](C)(C)C)cc3O2)COC1.
What is the InChIKey of 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine?
The InChIKey is HKJOTXCKCYMCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNO4Si/c1-22(12-26-13-22)21-10-18(24-15-5-6-15)16-9-17(23)20(11-19(16)28-21)27-14-25-7-8-29(2,3)4/h9-11,15,21,24H,5-8,12-14H2,1-4H3.
What are the key properties of 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine?
6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine has a molecular weight of 438.04 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-cyclopropyl-2-(3-methyloxetan-3-yl)-7-(2-trimethylsilylethoxymethoxy)-2H-chromen-4-amine is sourced from PubChem (CID 172728052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).