CID 162381137

C14H19BrN5O3Si- — CID 162381137

IUPAC—
SMILESC=CC(=O)N1C[C@@]([Si-])(n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C14H19BrN5O3Si/c1-4-9(21)19-7-14(24,5-8(19)6-23-3)20-13(17-2)10(12(16)22)11(15)18-20/h4,8,17H,1,5-7H2,2-3H3,(H2,16,22)/q-1/t8-,14-/m1/s1
InChIKeyGNSPRNJQBBCSOH-XLKFXECMSA-N
MW413.33 g/mol
LogP0.04
Rot. Bonds6

About CID 162381137

CID 162381137 (PubChem CID 162381137) has the molecular formula C14H19BrN5O3Si- and a molecular weight of 413.33 g/mol.

Molecular Properties

Compound NameCID 162381137
PubChem CID162381137
Molecular FormulaC14H19BrN5O3Si-
Molecular Weight413.33 g/mol
Exact Mass412.04
IUPAC Name—
SMILESC=CC(=O)N1C[C@@]([Si-])(n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC
InChIInChI=1S/C14H19BrN5O3Si/c1-4-9(21)19-7-14(24,5-8(19)6-23-3)20-13(17-2)10(12(16)22)11(15)18-20/h4,8,17H,1,5-7H2,2-3H3,(H2,16,22)/q-1/t8-,14-/m1/s1
InChIKeyGNSPRNJQBBCSOH-XLKFXECMSA-N
XLogP0.04
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162381137?
The IUPAC name of CID 162381137 (CID 162381137) is not available.
What is the SMILES notation for CID 162381137?
The canonical SMILES for CID 162381137 is C=CC(=O)N1C[C@@]([Si-])(n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1COC.
What is the InChIKey of CID 162381137?
The InChIKey is GNSPRNJQBBCSOH-XLKFXECMSA-N. The full InChI is InChI=1S/C14H19BrN5O3Si/c1-4-9(21)19-7-14(24,5-8(19)6-23-3)20-13(17-2)10(12(16)22)11(15)18-20/h4,8,17H,1,5-7H2,2-3H3,(H2,16,22)/q-1/t8-,14-/m1/s1.
What are the key properties of CID 162381137?
CID 162381137 has a molecular weight of 413.33 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162381137 is sourced from PubChem (CID 162381137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).