CID 174073919

C17H13B2BrClFN4O3 — CID 174073919

IUPAC—
SMILES[B]c1cc(Br)cc(Cl)c1Nc1c(C(=O)NOCCO)c([B])c2c(ncn2C)c1F
InChIInChI=1S/C17H13B2BrClFN4O3/c1-26-6-23-15-12(22)14(24-13-8(18)4-7(20)5-9(13)21)10(11(19)16(15)26)17(28)25-29-3-2-27/h4-6,24,27H,2-3H2,1H3,(H,25,28)
InChIKeyVYTJMOHMGXEURA-UHFFFAOYSA-N
MW477.30 g/mol
LogP1.11
Rot. Bonds6

About CID 174073919

CID 174073919 (PubChem CID 174073919) has the molecular formula C17H13B2BrClFN4O3 and a molecular weight of 477.30 g/mol.

Molecular Properties

Compound NameCID 174073919
PubChem CID174073919
Molecular FormulaC17H13B2BrClFN4O3
Molecular Weight477.30 g/mol
Exact Mass476.00
IUPAC Name—
SMILES[B]c1cc(Br)cc(Cl)c1Nc1c(C(=O)NOCCO)c([B])c2c(ncn2C)c1F
InChIInChI=1S/C17H13B2BrClFN4O3/c1-26-6-23-15-12(22)14(24-13-8(18)4-7(20)5-9(13)21)10(11(19)16(15)26)17(28)25-29-3-2-27/h4-6,24,27H,2-3H2,1H3,(H,25,28)
InChIKeyVYTJMOHMGXEURA-UHFFFAOYSA-N
XLogP1.11
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.30
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174073919?
The IUPAC name of CID 174073919 (CID 174073919) is not available.
What is the SMILES notation for CID 174073919?
The canonical SMILES for CID 174073919 is [B]c1cc(Br)cc(Cl)c1Nc1c(C(=O)NOCCO)c([B])c2c(ncn2C)c1F.
What is the InChIKey of CID 174073919?
The InChIKey is VYTJMOHMGXEURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13B2BrClFN4O3/c1-26-6-23-15-12(22)14(24-13-8(18)4-7(20)5-9(13)21)10(11(19)16(15)26)17(28)25-29-3-2-27/h4-6,24,27H,2-3H2,1H3,(H,25,28).
What are the key properties of CID 174073919?
CID 174073919 has a molecular weight of 477.30 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174073919 is sourced from PubChem (CID 174073919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).