CID 162381309

C14H19BrN5O3Si — CID 162381309

IUPAC—
SMILESC=CC(=O)N1C[C@@]([Si])(n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1C(C)O
InChIInChI=1S/C14H19BrN5O3Si/c1-4-9(22)19-6-14(24,5-8(19)7(2)21)20-13(17-3)10(12(16)23)11(15)18-20/h4,7-8,17,21H,1,5-6H2,2-3H3,(H2,16,23)/t7?,8-,14-/m1/s1
InChIKeyAWSJXZBEBPAYAC-IXDXIGMJSA-N
MW413.33 g/mol
LogP-0.22
Rot. Bonds5

About CID 162381309

CID 162381309 (PubChem CID 162381309) has the molecular formula C14H19BrN5O3Si and a molecular weight of 413.33 g/mol.

Molecular Properties

Compound NameCID 162381309
PubChem CID162381309
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]1C(C)O
InChIInChI=1S/C14H19BrN5O3Si/c1-4-9(22)19-6-14(24,5-8(19)7(2)21)20-13(17-3)10(12(16)23)11(15)18-20/h4,7-8,17,21H,1,5-6H2,2-3H3,(H2,16,23)/t7?,8-,14-/m1/s1
InChIKeyAWSJXZBEBPAYAC-IXDXIGMJSA-N
XLogP-0.22
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
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 162381309?
The IUPAC name of CID 162381309 (CID 162381309) is not available.
What is the SMILES notation for CID 162381309?
The canonical SMILES for CID 162381309 is C=CC(=O)N1C[C@@]([Si])(n2nc(Br)c(C(N)=O)c2NC)C[C@@H]1C(C)O.
What is the InChIKey of CID 162381309?
The InChIKey is AWSJXZBEBPAYAC-IXDXIGMJSA-N. The full InChI is InChI=1S/C14H19BrN5O3Si/c1-4-9(22)19-6-14(24,5-8(19)7(2)21)20-13(17-3)10(12(16)23)11(15)18-20/h4,7-8,17,21H,1,5-6H2,2-3H3,(H2,16,23)/t7?,8-,14-/m1/s1.
What are the key properties of CID 162381309?
CID 162381309 has a molecular weight of 413.33 g/mol, XLogP of -0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162381309 is sourced from PubChem (CID 162381309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).