CID 87138949

C31H39ClF3NO4Si — CID 87138949

IUPAC—
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(CCC2)Cc2nc(Cl)c3c(c21)C1(CCOCC1)OC3(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H39ClF3NO4Si/c1-27(2,3)41(4,5)39-22-18-28(11-6-12-28)17-21-23(22)24-25(26(32)36-21)30(37,40-29(24)13-15-38-16-14-29)19-7-9-20(10-8-19)31(33,34)35/h7-10,22,37H,6,11-18H2,1-5H3/t22-,30?/m0/s1
InChIKeyBKZHJSXONRBTTA-VUUJKMBOSA-N
MW610.19 g/mol
LogP8.16
Rot. Bonds3

About CID 87138949

CID 87138949 (PubChem CID 87138949) has the molecular formula C31H39ClF3NO4Si and a molecular weight of 610.19 g/mol.

Molecular Properties

Compound NameCID 87138949
PubChem CID87138949
Molecular FormulaC31H39ClF3NO4Si
Molecular Weight610.19 g/mol
Exact Mass609.23
IUPAC Name—
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC2(CCC2)Cc2nc(Cl)c3c(c21)C1(CCOCC1)OC3(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H39ClF3NO4Si/c1-27(2,3)41(4,5)39-22-18-28(11-6-12-28)17-21-23(22)24-25(26(32)36-21)30(37,40-29(24)13-15-38-16-14-29)19-7-9-20(10-8-19)31(33,34)35/h7-10,22,37H,6,11-18H2,1-5H3/t22-,30?/m0/s1
InChIKeyBKZHJSXONRBTTA-VUUJKMBOSA-N
XLogP8.16
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.19
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

9-[tert-butyl(dimethyl)silyl]oxy-4-chloro-7,7-dimethyl-3-[4-(trifluoromethyl)phenyl]spiro[8,9-dihydro-6H-furo[3,4-c]quinoline-1,4'-oxane]-3-ol
CID 123257741
CID 123674927
CID 123674927
[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 66761506
CID 77227705
CID 77227705
[5-[tert-butyl(dimethyl)silyl]oxy-4-cyclopentyl-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 72558979
(R)-[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 162560765
CID 78055510
CID 78055510
(S)-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-(oxan-4-yl)spiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[5-(trifluoromethyl)-2-pyridinyl]methanol
CID 66761164
tert-butyl-[7,7-dimethyl-4-(oxan-4-yl)-3-[5-(trifluoromethyl)-2-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 77227929
CID 134445379
CID 134445379
[5-[tert-butyl(dimethyl)silyl]oxy-4-(3,6-dihydro-2H-pyran-4-yl)-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanol
CID 77227760
tert-butyl-[7,7-dimethyl-4-propan-2-yl-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 77228051

Frequently Asked Questions

What is the IUPAC name of CID 87138949?
The IUPAC name of CID 87138949 (CID 87138949) is not available.
What is the SMILES notation for CID 87138949?
The canonical SMILES for CID 87138949 is CC(C)(C)[Si](C)(C)O[C@H]1CC2(CCC2)Cc2nc(Cl)c3c(c21)C1(CCOCC1)OC3(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of CID 87138949?
The InChIKey is BKZHJSXONRBTTA-VUUJKMBOSA-N. The full InChI is InChI=1S/C31H39ClF3NO4Si/c1-27(2,3)41(4,5)39-22-18-28(11-6-12-28)17-21-23(22)24-25(26(32)36-21)30(37,40-29(24)13-15-38-16-14-29)19-7-9-20(10-8-19)31(33,34)35/h7-10,22,37H,6,11-18H2,1-5H3/t22-,30?/m0/s1.
What are the key properties of CID 87138949?
CID 87138949 has a molecular weight of 610.19 g/mol, XLogP of 8.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87138949 is sourced from PubChem (CID 87138949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).