CID 142808181

C19H17BClFN4O2 — CID 142808181

IUPAC—
SMILES[B]c1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3C)c2F)c(Cl)c1
InChIInChI=1S/C19H17BClFN4O2/c1-26-9-23-18-15(26)7-12(19(27)25-28-8-10-2-3-10)17(16(18)22)24-14-5-4-11(20)6-13(14)21/h4-7,9-10,24H,2-3,8H2,1H3,(H,25,27)
InChIKeyTZFIWEBVNFNZNW-UHFFFAOYSA-N
MW398.63 g/mol
LogP2.97
Rot. Bonds6

About CID 142808181

CID 142808181 (PubChem CID 142808181) has the molecular formula C19H17BClFN4O2 and a molecular weight of 398.63 g/mol.

Molecular Properties

Compound NameCID 142808181
PubChem CID142808181
Molecular FormulaC19H17BClFN4O2
Molecular Weight398.63 g/mol
Exact Mass398.11
IUPAC Name—
SMILES[B]c1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3C)c2F)c(Cl)c1
InChIInChI=1S/C19H17BClFN4O2/c1-26-9-23-18-15(26)7-12(19(27)25-28-8-10-2-3-10)17(16(18)22)24-14-5-4-11(20)6-13(14)21/h4-7,9-10,24H,2-3,8H2,1H3,(H,25,27)
InChIKeyTZFIWEBVNFNZNW-UHFFFAOYSA-N
XLogP2.97
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 142808181?
The IUPAC name of CID 142808181 (CID 142808181) is not available.
What is the SMILES notation for CID 142808181?
The canonical SMILES for CID 142808181 is [B]c1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3C)c2F)c(Cl)c1.
What is the InChIKey of CID 142808181?
The InChIKey is TZFIWEBVNFNZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BClFN4O2/c1-26-9-23-18-15(26)7-12(19(27)25-28-8-10-2-3-10)17(16(18)22)24-14-5-4-11(20)6-13(14)21/h4-7,9-10,24H,2-3,8H2,1H3,(H,25,27).
What are the key properties of CID 142808181?
CID 142808181 has a molecular weight of 398.63 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142808181 is sourced from PubChem (CID 142808181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).