CID 147392485

C16H20BFN8O3 — CID 147392485

IUPAC—
SMILES[B]c1cc(/N=C(\NO)c2nonc2NCC/N=C(\N)N2CCOCC2)ccc1F
InChIInChI=1S/C16H20BFN8O3/c17-11-9-10(1-2-12(11)18)22-15(23-27)13-14(25-29-24-13)20-3-4-21-16(19)26-5-7-28-8-6-26/h1-2,9,27H,3-8H2,(H2,19,21)(H,20,25)(H,22,23)
InChIKeyYBVLHGMTRORBDL-UHFFFAOYSA-N
MW402.20 g/mol
LogP-0.88
Rot. Bonds6

About CID 147392485

CID 147392485 (PubChem CID 147392485) has the molecular formula C16H20BFN8O3 and a molecular weight of 402.20 g/mol.

Molecular Properties

Compound NameCID 147392485
PubChem CID147392485
Molecular FormulaC16H20BFN8O3
Molecular Weight402.20 g/mol
Exact Mass402.17
IUPAC Name—
SMILES[B]c1cc(/N=C(\NO)c2nonc2NCC/N=C(\N)N2CCOCC2)ccc1F
InChIInChI=1S/C16H20BFN8O3/c17-11-9-10(1-2-12(11)18)22-15(23-27)13-14(25-29-24-13)20-3-4-21-16(19)26-5-7-28-8-6-26/h1-2,9,27H,3-8H2,(H2,19,21)(H,20,25)(H,22,23)
InChIKeyYBVLHGMTRORBDL-UHFFFAOYSA-N
XLogP-0.88
TPSA146.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.20
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 147392485?
The IUPAC name of CID 147392485 (CID 147392485) is not available.
What is the SMILES notation for CID 147392485?
The canonical SMILES for CID 147392485 is [B]c1cc(/N=C(\NO)c2nonc2NCC/N=C(\N)N2CCOCC2)ccc1F.
What is the InChIKey of CID 147392485?
The InChIKey is YBVLHGMTRORBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN8O3/c17-11-9-10(1-2-12(11)18)22-15(23-27)13-14(25-29-24-13)20-3-4-21-16(19)26-5-7-28-8-6-26/h1-2,9,27H,3-8H2,(H2,19,21)(H,20,25)(H,22,23).
What are the key properties of CID 147392485?
CID 147392485 has a molecular weight of 402.20 g/mol, XLogP of -0.88, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 147392485 is sourced from PubChem (CID 147392485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).