CID 102521073

C22H30ClN2O2SeSi — CID 102521073

IUPAC—
SMILESC=C=C(C)[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1/C([Se])=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN2O2SeSi/c1-9-14(2)19-18(15(3)27-29(7,8)22(4,5)6)20(26)25(19)21(28)24-17-12-10-16(23)11-13-17/h10-13,15,18-19H,1H2,2-8H3/b24-21-/t15-,18-,19-/m1/s1
InChIKeyMBYOWCQFEFZPLJ-KPIIVQATSA-N
MW496.99 g/mol
LogP5.46
Rot. Bonds5

About CID 102521073

CID 102521073 (PubChem CID 102521073) has the molecular formula C22H30ClN2O2SeSi and a molecular weight of 496.99 g/mol.

Molecular Properties

Compound NameCID 102521073
PubChem CID102521073
Molecular FormulaC22H30ClN2O2SeSi
Molecular Weight496.99 g/mol
Exact Mass497.09
IUPAC Name—
SMILESC=C=C(C)[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1/C([Se])=N/c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClN2O2SeSi/c1-9-14(2)19-18(15(3)27-29(7,8)22(4,5)6)20(26)25(19)21(28)24-17-12-10-16(23)11-13-17/h10-13,15,18-19H,1H2,2-8H3/b24-21-/t15-,18-,19-/m1/s1
InChIKeyMBYOWCQFEFZPLJ-KPIIVQATSA-N
XLogP5.46
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.99
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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benzyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-methylsulfonyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56610739
(3R,4R)-1-benzyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hydroxyazetidin-2-one
CID 155677974
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-N-(2-chlorophenyl)-2-oxo-4-prop-2-enylazetidine-1-carbothioamide
CID 122387183
prop-2-enyl (5R,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(E)-2-(4-chlorophenyl)ethenyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
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(3R,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-hexa-1,2,4,5-tetraen-3-ylazetidin-2-one
CID 87213583
(2R)-2-[(2R,3R)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanal
CID 11069396
(2R)-2-[(2R,3S)-1-[tert-butyl(dimethyl)silyl]-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanal
CID 10938209
(5S,6S)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(1-iodoethenyl)-4-methyl-2-(4-methylphenyl)imino-3-selena-1-azabicyclo[3.2.0]heptan-7-one
CID 135053654
prop-2-enyl (2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 11732541
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-oxo-N-phenyl-4-prop-2-enylazetidine-1-carbothioamide
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Frequently Asked Questions

What is the IUPAC name of CID 102521073?
The IUPAC name of CID 102521073 (CID 102521073) is not available.
What is the SMILES notation for CID 102521073?
The canonical SMILES for CID 102521073 is C=C=C(C)[C@@H]1[C@@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)C(=O)N1/C([Se])=N/c1ccc(Cl)cc1.
What is the InChIKey of CID 102521073?
The InChIKey is MBYOWCQFEFZPLJ-KPIIVQATSA-N. The full InChI is InChI=1S/C22H30ClN2O2SeSi/c1-9-14(2)19-18(15(3)27-29(7,8)22(4,5)6)20(26)25(19)21(28)24-17-12-10-16(23)11-13-17/h10-13,15,18-19H,1H2,2-8H3/b24-21-/t15-,18-,19-/m1/s1.
What are the key properties of CID 102521073?
CID 102521073 has a molecular weight of 496.99 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102521073 is sourced from PubChem (CID 102521073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).