CID 163643723

C20H31BFN2O4 — CID 163643723

IUPAC—
SMILESNC(CCCC[B]O)(C(=O)O)C1CCN(C2CCc3ccc(F)cc32)CC1.O
InChIInChI=1S/C20H29BFN2O3.H2O/c22-16-5-3-14-4-6-18(17(14)13-16)24-11-7-15(8-12-24)20(23,19(25)26)9-1-2-10-21-27;/h3,5,13,15,18,27H,1-2,4,6-12,23H2,(H,25,26);1H2
InChIKeySHQKNUVQMUHAJF-UHFFFAOYSA-N
MW393.29 g/mol
LogP1.68
Rot. Bonds8

About CID 163643723

CID 163643723 (PubChem CID 163643723) has the molecular formula C20H31BFN2O4 and a molecular weight of 393.29 g/mol.

Molecular Properties

Compound NameCID 163643723
PubChem CID163643723
Molecular FormulaC20H31BFN2O4
Molecular Weight393.29 g/mol
Exact Mass393.24
IUPAC Name—
SMILESNC(CCCC[B]O)(C(=O)O)C1CCN(C2CCc3ccc(F)cc32)CC1.O
InChIInChI=1S/C20H29BFN2O3.H2O/c22-16-5-3-14-4-6-18(17(14)13-16)24-11-7-15(8-12-24)20(23,19(25)26)9-1-2-10-21-27;/h3,5,13,15,18,27H,1-2,4,6-12,23H2,(H,25,26);1H2
InChIKeySHQKNUVQMUHAJF-UHFFFAOYSA-N
XLogP1.68
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163643723?
The IUPAC name of CID 163643723 (CID 163643723) is not available.
What is the SMILES notation for CID 163643723?
The canonical SMILES for CID 163643723 is NC(CCCC[B]O)(C(=O)O)C1CCN(C2CCc3ccc(F)cc32)CC1.O.
What is the InChIKey of CID 163643723?
The InChIKey is SHQKNUVQMUHAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BFN2O3.H2O/c22-16-5-3-14-4-6-18(17(14)13-16)24-11-7-15(8-12-24)20(23,19(25)26)9-1-2-10-21-27;/h3,5,13,15,18,27H,1-2,4,6-12,23H2,(H,25,26);1H2.
What are the key properties of CID 163643723?
CID 163643723 has a molecular weight of 393.29 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163643723 is sourced from PubChem (CID 163643723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).