CID 175616457

C24H16B2F2N4O2 — CID 175616457

IUPAC—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cccc3c2cnn3C2COC2)cc1F
InChIInChI=1S/C24H16B2F2N4O2/c25-24(26)22-16(4-2-6-29-22)23(33)31(24)10-18-19(27)7-13(8-20(18)28)15-3-1-5-21-17(15)9-30-32(21)14-11-34-12-14/h1-9,14H,10-12H2
InChIKeyUAZMQVFJHCLARL-UHFFFAOYSA-N
MW452.04 g/mol
LogP3.05
Rot. Bonds4

About CID 175616457

CID 175616457 (PubChem CID 175616457) has the molecular formula C24H16B2F2N4O2 and a molecular weight of 452.04 g/mol.

Molecular Properties

Compound NameCID 175616457
PubChem CID175616457
Molecular FormulaC24H16B2F2N4O2
Molecular Weight452.04 g/mol
Exact Mass452.14
IUPAC Name—
SMILES[B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cccc3c2cnn3C2COC2)cc1F
InChIInChI=1S/C24H16B2F2N4O2/c25-24(26)22-16(4-2-6-29-22)23(33)31(24)10-18-19(27)7-13(8-20(18)28)15-3-1-5-21-17(15)9-30-32(21)14-11-34-12-14/h1-9,14H,10-12H2
InChIKeyUAZMQVFJHCLARL-UHFFFAOYSA-N
XLogP3.05
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.04
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 175616457?
The IUPAC name of CID 175616457 (CID 175616457) is not available.
What is the SMILES notation for CID 175616457?
The canonical SMILES for CID 175616457 is [B]C1([B])c2ncccc2C(=O)N1Cc1c(F)cc(-c2cccc3c2cnn3C2COC2)cc1F.
What is the InChIKey of CID 175616457?
The InChIKey is UAZMQVFJHCLARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16B2F2N4O2/c25-24(26)22-16(4-2-6-29-22)23(33)31(24)10-18-19(27)7-13(8-20(18)28)15-3-1-5-21-17(15)9-30-32(21)14-11-34-12-14/h1-9,14H,10-12H2.
What are the key properties of CID 175616457?
CID 175616457 has a molecular weight of 452.04 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175616457 is sourced from PubChem (CID 175616457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).