CID 123466513

C18H15BFN3O2 — CID 123466513

IUPAC—
SMILES[B]c1ccc(O)c(C(=O)NN=C(C)c2cc3cc(F)ccc3n2C)c1
InChIInChI=1S/C18H15BFN3O2/c1-10(16-8-11-7-13(20)4-5-15(11)23(16)2)21-22-18(25)14-9-12(19)3-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
InChIKeyIGVAEPYIBKBILU-UHFFFAOYSA-N
MW335.15 g/mol
LogP1.97
Rot. Bonds3

About CID 123466513

CID 123466513 (PubChem CID 123466513) has the molecular formula C18H15BFN3O2 and a molecular weight of 335.15 g/mol.

Molecular Properties

Compound NameCID 123466513
PubChem CID123466513
Molecular FormulaC18H15BFN3O2
Molecular Weight335.15 g/mol
Exact Mass335.12
IUPAC Name—
SMILES[B]c1ccc(O)c(C(=O)NN=C(C)c2cc3cc(F)ccc3n2C)c1
InChIInChI=1S/C18H15BFN3O2/c1-10(16-8-11-7-13(20)4-5-15(11)23(16)2)21-22-18(25)14-9-12(19)3-6-17(14)24/h3-9,24H,1-2H3,(H,22,25)
InChIKeyIGVAEPYIBKBILU-UHFFFAOYSA-N
XLogP1.97
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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N-butan-2-yl-5-fluoro-1-methylindole-2-carboxamide
CID 110848424
5-chloro-N-[1-(4-fluorophenyl)ethylideneamino]-2-hydroxybenzamide
CID 3386192
(2S)-2-[(5-fluoro-1-methylindole-2-carbonyl)amino]-3-methylbutanoic acid
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(2S)-4-(5-fluoro-1-methylindole-2-carbonyl)-N,1-dimethylpiperazine-2-carboxamide
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1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)-N-methylpiperazine-2-carboxamide
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(2R)-1-acetyl-4-(5-fluoro-1-methylindole-2-carbonyl)-N-methylpiperazine-2-carboxamide
CID 124982107
(5-fluoro-1-methylindol-2-yl)-[(1S,6R)-7-oxa-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 97181355
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
N-[(E)-1-(5-fluoro-2-hydroxyphenyl)ethylideneamino]furan-2-carboxamide
CID 135784630
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-3,4,5-trihydroxybenzamide
CID 6089848

Frequently Asked Questions

What is the IUPAC name of CID 123466513?
The IUPAC name of CID 123466513 (CID 123466513) is not available.
What is the SMILES notation for CID 123466513?
The canonical SMILES for CID 123466513 is [B]c1ccc(O)c(C(=O)NN=C(C)c2cc3cc(F)ccc3n2C)c1.
What is the InChIKey of CID 123466513?
The InChIKey is IGVAEPYIBKBILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BFN3O2/c1-10(16-8-11-7-13(20)4-5-15(11)23(16)2)21-22-18(25)14-9-12(19)3-6-17(14)24/h3-9,24H,1-2H3,(H,22,25).
What are the key properties of CID 123466513?
CID 123466513 has a molecular weight of 335.15 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123466513 is sourced from PubChem (CID 123466513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).