CID 145054441

C31H34F3N5O3Si- — CID 145054441

IUPAC—
SMILESCC(C)(O[Si-](C)(C)C(C)(C)C)c1ncc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1
InChIInChI=1S/C31H34F3N5O3Si/c1-30(2,3)43(6,7)42-31(4,5)28-35-14-16(15-36-28)18-11-22-20(12-19(18)32)37-26-21-13-23(39(22)26)25-17(27(40)38-21)9-8-10-24(25)41-29(33)34/h8-12,14-15,21,23,29H,13H2,1-7H3,(H,38,40)/q-1/t21-,23-/m1/s1
InChIKeyHJUFCKLGKKBBIM-FYYLOGMGSA-N
MW609.73 g/mol
LogP7.27
Rot. Bonds6

About CID 145054441

CID 145054441 (PubChem CID 145054441) has the molecular formula C31H34F3N5O3Si- and a molecular weight of 609.73 g/mol.

Molecular Properties

Compound NameCID 145054441
PubChem CID145054441
Molecular FormulaC31H34F3N5O3Si-
Molecular Weight609.73 g/mol
Exact Mass609.24
IUPAC Name—
SMILESCC(C)(O[Si-](C)(C)C(C)(C)C)c1ncc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1
InChIInChI=1S/C31H34F3N5O3Si/c1-30(2,3)43(6,7)42-31(4,5)28-35-14-16(15-36-28)18-11-22-20(12-19(18)32)37-26-21-13-23(39(22)26)25-17(27(40)38-21)9-8-10-24(25)41-29(33)34/h8-12,14-15,21,23,29H,13H2,1-7H3,(H,38,40)/q-1/t21-,23-/m1/s1
InChIKeyHJUFCKLGKKBBIM-FYYLOGMGSA-N
XLogP7.27
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 CID 145054441?
The IUPAC name of CID 145054441 (CID 145054441) is not available.
What is the SMILES notation for CID 145054441?
The canonical SMILES for CID 145054441 is CC(C)(O[Si-](C)(C)C(C)(C)C)c1ncc(-c2cc3c(cc2F)nc2n3[C@@H]3C[C@H]2NC(=O)c2cccc(OC(F)F)c23)cn1.
What is the InChIKey of CID 145054441?
The InChIKey is HJUFCKLGKKBBIM-FYYLOGMGSA-N. The full InChI is InChI=1S/C31H34F3N5O3Si/c1-30(2,3)43(6,7)42-31(4,5)28-35-14-16(15-36-28)18-11-22-20(12-19(18)32)37-26-21-13-23(39(22)26)25-17(27(40)38-21)9-8-10-24(25)41-29(33)34/h8-12,14-15,21,23,29H,13H2,1-7H3,(H,38,40)/q-1/t21-,23-/m1/s1.
What are the key properties of CID 145054441?
CID 145054441 has a molecular weight of 609.73 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145054441 is sourced from PubChem (CID 145054441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).