CID 123674927

C32H45F3N2O4Si — CID 123674927

IUPAC—
SMILESCC(C)c1nc2c(c3c1C(O)(C1=CCC(C(F)(F)F)N=C1)OC31CCOCC1)C(O[Si](C)(C)C(C)(C)C)CC1(CC1)C2
InChIInChI=1S/C32H45F3N2O4Si/c1-19(2)27-26-25(24-21(37-27)16-29(10-11-29)17-22(24)40-42(6,7)28(3,4)5)30(12-14-39-15-13-30)41-31(26,38)20-8-9-23(36-18-20)32(33,34)35/h8,18-19,22-23,38H,9-17H2,1-7H3
InChIKeyLGDDALBQSZKQIC-UHFFFAOYSA-N
MW606.80 g/mol
LogP7.51
Rot. Bonds4

About CID 123674927

CID 123674927 (PubChem CID 123674927) has the molecular formula C32H45F3N2O4Si and a molecular weight of 606.80 g/mol.

Molecular Properties

Compound NameCID 123674927
PubChem CID123674927
Molecular FormulaC32H45F3N2O4Si
Molecular Weight606.80 g/mol
Exact Mass606.31
IUPAC Name—
SMILESCC(C)c1nc2c(c3c1C(O)(C1=CCC(C(F)(F)F)N=C1)OC31CCOCC1)C(O[Si](C)(C)C(C)(C)C)CC1(CC1)C2
InChIInChI=1S/C32H45F3N2O4Si/c1-19(2)27-26-25(24-21(37-27)16-29(10-11-29)17-22(24)40-42(6,7)28(3,4)5)30(12-14-39-15-13-30)41-31(26,38)20-8-9-23(36-18-20)32(33,34)35/h8,18-19,22-23,38H,9-17H2,1-7H3
InChIKeyLGDDALBQSZKQIC-UHFFFAOYSA-N
XLogP7.51
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.80
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 87138949
CID 87138949
CID 78055510
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CID 134445379
CID 134445379
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
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
tert-butyl-[7,7-dimethyl-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4-propan-2-ylspiro[3,6,8,9-tetrahydrofuro[3,4-c]quinoline-1,4'-oxane]-9-yl]oxy-dimethylsilane
CID 123141961
[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-iodo-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclopentane]-3-yl]methanol
CID 67355135
[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
[(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
(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
5-[(R)-[(5S)-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]-hydroxymethyl]-2-(trifluoromethyl)benzonitrile
CID 66761473

Frequently Asked Questions

What is the IUPAC name of CID 123674927?
The IUPAC name of CID 123674927 (CID 123674927) is not available.
What is the SMILES notation for CID 123674927?
The canonical SMILES for CID 123674927 is CC(C)c1nc2c(c3c1C(O)(C1=CCC(C(F)(F)F)N=C1)OC31CCOCC1)C(O[Si](C)(C)C(C)(C)C)CC1(CC1)C2.
What is the InChIKey of CID 123674927?
The InChIKey is LGDDALBQSZKQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45F3N2O4Si/c1-19(2)27-26-25(24-21(37-27)16-29(10-11-29)17-22(24)40-42(6,7)28(3,4)5)30(12-14-39-15-13-30)41-31(26,38)20-8-9-23(36-18-20)32(33,34)35/h8,18-19,22-23,38H,9-17H2,1-7H3.
What are the key properties of CID 123674927?
CID 123674927 has a molecular weight of 606.80 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123674927 is sourced from PubChem (CID 123674927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).