CID 170637278

C19H13B2FN2O4 — CID 170637278

IUPAC—
SMILES[B]C([B])(C#C)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C19H13B2FN2O4/c1-2-19(20,21)24-14-8-13(12(22)7-15(14)28-9-16(24)25)23-17(26)10-5-3-4-6-11(10)18(23)27/h1,7-8H,3-6,9H2
InChIKeyJIQHLEXMBHFGDA-UHFFFAOYSA-N
MW373.95 g/mol
LogP0.92
Rot. Bonds2

About CID 170637278

CID 170637278 (PubChem CID 170637278) has the molecular formula C19H13B2FN2O4 and a molecular weight of 373.95 g/mol.

Molecular Properties

Compound NameCID 170637278
PubChem CID170637278
Molecular FormulaC19H13B2FN2O4
Molecular Weight373.95 g/mol
Exact Mass374.10
IUPAC Name—
SMILES[B]C([B])(C#C)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C19H13B2FN2O4/c1-2-19(20,21)24-14-8-13(12(22)7-15(14)28-9-16(24)25)23-17(26)10-5-3-4-6-11(10)18(23)27/h1,7-8H,3-6,9H2
InChIKeyJIQHLEXMBHFGDA-UHFFFAOYSA-N
XLogP0.92
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 170637282
CID 170637282
2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 15219381
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 146327317
5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-2-iodobenzoic acid
CID 67866615
3,6-dichloro-2-methoxybenzoic acid;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate;2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 71748153
6-(3,5-dimethylpyrazol-1-yl)-7-fluoro-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 14499377
2-(6-fluoro-2-oxo-1-propyl-3,4-dihydroquinolin-7-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CID 100978088
N-[3-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-ynamide
CID 134092297
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4-nitroisoindole-1,3-dione
CID 11596362
2-[2-bromo-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]acetic acid
CID 70412826
1-amino-3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-6-(trifluoromethyl)pyrimidine-2,4-dione
CID 19023220
CID 170637292
CID 170637292

Frequently Asked Questions

What is the IUPAC name of CID 170637278?
The IUPAC name of CID 170637278 (CID 170637278) is not available.
What is the SMILES notation for CID 170637278?
The canonical SMILES for CID 170637278 is [B]C([B])(C#C)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.
What is the InChIKey of CID 170637278?
The InChIKey is JIQHLEXMBHFGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13B2FN2O4/c1-2-19(20,21)24-14-8-13(12(22)7-15(14)28-9-16(24)25)23-17(26)10-5-3-4-6-11(10)18(23)27/h1,7-8H,3-6,9H2.
What are the key properties of CID 170637278?
CID 170637278 has a molecular weight of 373.95 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170637278 is sourced from PubChem (CID 170637278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).